8-methyl-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 674504
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCC(N2CCCC2)CC1
• Canonical SMILES: Cc1cccc2c1[nH]c(=O)c(c2)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C20H27N3O/c1-15-5-4-6-16-13-17(20(24)21-19(15)16)14-22-11-7-18(8-12-22)23-9-2-3-10-23/h4-6,13,18H,2-3,7-12,14H2,1H3,(H,21,24)
• InChIKey: TVVUVYKELLUWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 8-methyl-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 8-methyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Polarizability: 37.942398 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.699392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4200523
• LogD (pH = 7.4): -0.6766346
• Log P: 2.3666933
• Molar Refractivity: 101.1711 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.32