3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 784567
• 分子式: C23H27F3N2O2
• 平均质量: 420.4678896
• 单一同位素质量: 420.20246277
• SMILES: N1(Cc2ccc(OC(F)F)cc2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C23H27F3N2O2/c24-20-6-1-18(2-7-20)15-27-22(29)10-5-17-11-13-28(14-12-17)16-19-3-8-21(9-4-19)30-23(25)26/h1-4,6-9,17,23H,5,10-16H2,(H,27,29)
• InChIKey: VRIUJJRNZJTNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[4-(difluoromethoxy)benzyl]-4-piperidinyl}-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.990429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5129089
• LogD (pH = 7.4): 3.1400726
• Log P: 4.6739187
• 摩尔折射率: 110.1787 cm^3
• 极化性: 41.958263 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8