N-[(5-chloro-2-ethoxyphenyl)methyl]-N,1-dimethylpiperidine-2-carboxamide

• ChemBase编号: 468343
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OCC)C)C1N(C)CCCC1
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)C1CCCCN1C)C)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-4-22-16-9-8-14(18)11-13(16)12-20(3)17(21)15-7-5-6-10-19(15)2/h8-9,11,15H,4-7,10,12H2,1-3H3
• InChIKey: YJASILIIPDAIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N,1-dimethylpiperidine-2-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N,1-dimethylpiperidine-2-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N,1-dimethylpiperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65452564
• LogD (pH = 7.4): 2.3772004
• Log P: 2.8985393
• 摩尔折射率: 90.2048 cm^3
• 极化性: 35.123646 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: 2.89
• LOG S: -4.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5