3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 756294
• Molecular Formular: C24H31F2N3O2
• Molecular Mass: 431.5186464
• Monoisotopic Mass: 431.23843369
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCC(C1)CCC(=O)N(CCc1ccccn1)C)F
• InChI: InChI=1S/C24H31F2N3O2/c1-28(16-13-21-9-4-5-14-27-21)23(30)12-11-19-7-6-15-29(17-19)18-20-8-2-3-10-22(20)31-24(25)26/h2-5,8-10,14,19,24H,6-7,11-13,15-18H2,1H3
• InChIKey: YUYJVZYZSCLFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5021567
• LogD (pH = 7.4): 3.2985237
• Log P: 3.9336588
• Molar Refractivity: 116.8023 cm^3
• Polarizability: 45.04173 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -4.63
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 10