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

• ChemBase编号: 764395
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: N1(Cc2ccc(OC(F)F)cc2)CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C22H26F2N2O2/c23-22(24)28-20-9-6-18(7-10-20)16-26-14-12-17(13-15-26)8-11-21(27)25-19-4-2-1-3-5-19/h1-7,9-10,17,22H,8,11-16H2,(H,25,27)
• InChIKey: COYRTFFCJMFJLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.203861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6633024
• LogD (pH = 7.4): 3.2904658
• Log P: 4.824312
• 摩尔折射率: 106.9081 cm^3
• 极化性: 40.39973 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7