N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 755365
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: C(=O)(CC1N(C)CCCC1)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CC1CCCCN1C)C)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-19-9-5-4-6-15(19)11-17(21)20(2)12-13-10-14(18)7-8-16(13)22-3/h7-8,10,15H,4-6,9,11-12H2,1-3H3
• InChIKey: PUSDAHJHWSSULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-methyl-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7327931
• LogD (pH = 7.4): 0.62266314
• Log P: 2.6265547
• 摩尔折射率: 90.0805 cm^3
• 极化性: 35.123745 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.64
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5