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

• ChemBase编号: 549477
• 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(cc2)OC)CC1)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H29ClN2O2/c1-25(23(27)20-5-7-21(24)8-6-20)17-19-12-15-26(16-13-19)14-11-18-3-9-22(28-2)10-4-18/h3-10,19H,11-17H2,1-2H3
• InChIKey: AEXLXXXTFZXOND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9842632
• LogD (pH = 7.4): 2.5443592
• Log P: 4.218153
• 摩尔折射率: 115.8345 cm^3
• 极化性: 44.43116 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: 4.09
• LOG S: -4.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6