N-({1-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase ID: 516227
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CN2CC(=CCC2)CNC(=O)C)c2c(cc(cc2)C)CCC1
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C20H27N3O2/c1-15-7-8-19-18(11-15)6-4-10-23(19)20(25)14-22-9-3-5-17(13-22)12-21-16(2)24/h5,7-8,11H,3-4,6,9-10,12-14H2,1-2H3,(H,21,24)
• InChIKey: MPYHXAPDZOOEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• Synonyms: N-({1-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03165125
• LogD (pH = 7.4): 1.1993536
• Log P: 1.2833061
• Molar Refractivity: 100.6803 cm^3
• Polarizability: 38.261574 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.14
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4