2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 381038
• Molecular Formular: C35H45N5O3
• Molecular Mass: 583.7635
• Monoisotopic Mass: 583.35224033
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCc1cc2c(N(CCC2)C)cc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCc1ccc2c(c1)CCCN2C)c1ccccc1OC
• InChI: InChI=1S/C35H45N5O3/c1-38-17-6-8-27-21-25(11-14-32(27)38)22-36-35(42)30-12-13-31(29-9-3-4-10-33(29)43-2)37-34(30)39-19-15-28(16-20-39)40-18-5-7-26(23-40)24-41/h3-4,9-14,21,26,28,41H,5-8,15-20,22-24H2,1-2H3,(H,36,42)
• InChIKey: DZWUQHHFZGWCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyridine-3-carboxamide
• Synonyms: 2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-6-(2-methoxyphenyl)-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249182
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1027309
• LogD (pH = 7.4): 2.5356681
• Log P: 4.571793
• Molar Refractivity: 174.6921 cm^3
• Polarizability: 66.966675 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.27
• LOG S: -8.01
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 7