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

• ChemBase ID: 369613
• Molecular Formular: C32H37N5O3S
• Molecular Mass: 571.73288
• Monoisotopic Mass: 571.26171107
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCc1nc2c(s1)cccc2)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCc1nc2c(s1)cccc2)c1ccccc1OC
• InChI: InChI=1S/C32H37N5O3S/c1-40-28-10-4-2-8-24(28)26-13-12-25(32(39)33-19-30-34-27-9-3-5-11-29(27)41-30)31(35-26)36-17-14-23(15-18-36)37-16-6-7-22(20-37)21-38/h2-5,8-13,22-23,38H,6-7,14-21H2,1H3,(H,33,39)
• InChIKey: WVFNMLQFRPOOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-6-(2-methoxyphenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915174
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8189828
• LogD (pH = 7.4): 2.157958
• Log P: 4.192684
• Molar Refractivity: 162.7506 cm^3
• Polarizability: 64.56009 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.38
• LOG S: -7.26
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 7