1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 337393
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(Cc2c(cc(c(c2)OCC)OC)Cl)C(C(=O)NC)CCCC1
• Canonical SMILES: CCOc1cc(CN2CCCCC2C(=O)NC)c(cc1OC)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-4-23-16-9-12(13(18)10-15(16)22-3)11-20-8-6-5-7-14(20)17(21)19-2/h9-10,14H,4-8,11H2,1-3H3,(H,19,21)
• InChIKey: PQPIAIYKACAAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-(2-chloro-5-ethoxy-4-methoxybenzyl)-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.430447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7462095
• LogD (pH = 7.4): 2.4911475
• Log P: 2.517192
• 摩尔折射率: 91.7713 cm^3
• 极化性: 35.825684 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6