N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 390988
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OC)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1ccc(cc1)C1CCCNC1)C)Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-24(14-18-12-19(22)9-10-20(18)26-2)21(25)16-7-5-15(6-8-16)17-4-3-11-23-13-17/h5-10,12,17,23H,3-4,11,13-14H2,1-2H3
• InChIKey: CDVKEHRUSCOTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-methyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40678206
• LogD (pH = 7.4): 1.119004
• Log P: 3.6251035
• 摩尔折射率: 106.1544 cm^3
• 极化性: 40.732327 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5