N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-4-methoxy-N-methylbenzamide

• ChemBase编号: 695053
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H29ClN2O2/c1-25(23(27)20-5-9-22(28-2)10-6-20)17-19-12-15-26(16-13-19)14-11-18-3-7-21(24)8-4-18/h3-10,19H,11-17H2,1-2H3
• InChIKey: MFODHSDWDKJHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-4-methoxy-N-methylbenzamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-4-methoxy-N-methylbenzamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0002595
• LogD (pH = 7.4): 2.5772133
• Log P: 4.218153
• 摩尔折射率: 115.8345 cm^3
• 极化性: 44.42312 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6