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

• ChemBase编号: 410255
• 分子式: C23H28F2N2O2
• 平均质量: 402.4774264
• 单一同位素质量: 402.21188459
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CNC(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C23H28F2N2O2/c24-23(25)29-21-11-5-4-10-20(21)17-27-14-6-9-19(16-27)15-26-22(28)13-12-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,23H,6,9,12-17H2,(H,26,28)
• InChIKey: SUIIKFLFUGBNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: N-[(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)methyl]-3-phenylpropanamide
• 别名: N-({1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}methyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.415077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.262474
• LogD (pH = 7.4): 3.9821103
• Log P: 4.49482
• 摩尔折射率: 109.9405 cm^3
• 极化性: 42.24673 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: 3.85
• LOG S: -4.95
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9