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

• ChemBase编号: 416866
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H31ClN2O3/c1-26(24(28)22-9-8-21(29-2)16-23(22)30-3)17-19-11-14-27(15-12-19)13-10-18-4-6-20(25)7-5-18/h4-9,16,19H,10-15,17H2,1-3H3
• InChIKey: ATBXHXDKOQIYTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8425884
• LogD (pH = 7.4): 2.419542
• Log P: 4.0604815
• 摩尔折射率: 122.2977 cm^3
• 极化性: 46.944817 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6