N-{1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylpyridine-3-carboxamide

• ChemBase ID: 509765
• Molecular Formular: C29H37F2N3O2
• Molecular Mass: 497.6197864
• Monoisotopic Mass: 497.28538388
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CCC2CCCCC2)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C29H37F2N3O2/c1-33(29(36)24-8-5-15-32-20-24)27(18-23-10-11-25(30)19-26(23)31)22-13-16-34(17-14-22)28(35)12-9-21-6-3-2-4-7-21/h5,8,10-11,15,19-22,27H,2-4,6-7,9,12-14,16-18H2,1H3
• InChIKey: SUXGYYNPMQPPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylpyridine-3-carboxamide
• Synonyms: N-[1-[1-(3-cyclohexylpropanoyl)-4-piperidinyl]-2-(2,4-difluorophenyl)ethyl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8679004
• LogD (pH = 7.4): 4.8727818
• Log P: 4.8728447
• Molar Refractivity: 137.1621 cm^3
• Polarizability: 52.246613 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.12
• LOG S: -5.92
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8