N-[(2-chlorophenyl)methyl]-3-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 706148
• 分子式: C26H34ClN3O
• 平均质量: 440.02066
• 单一同位素质量: 439.2390404
• SMILES: N1(C2CCN(CC2)c2ccccc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H34ClN3O/c27-25-11-5-4-8-22(25)19-28-26(31)13-12-21-7-6-16-30(20-21)24-14-17-29(18-15-24)23-9-2-1-3-10-23/h1-5,8-11,21,24H,6-7,12-20H2,(H,28,31)
• InChIKey: VZEXJKHMNXLUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-(1'-phenyl-1,4'-bipiperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.185095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2015237
• LogD (pH = 7.4): 2.3255382
• Log P: 4.6375813
• 摩尔折射率: 129.555 cm^3
• 极化性: 49.99244 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.13
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7