1-[(3-chloro-4,5-diethoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 733581
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: c1(c(cc(cc1OCC)CN1CCC(C(=O)N)CC1)Cl)OCC
• Canonical SMILES: CCOc1cc(CN2CCC(CC2)C(=O)N)cc(c1OCC)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-3-22-15-10-12(9-14(18)16(15)23-4-2)11-20-7-5-13(6-8-20)17(19)21/h9-10,13H,3-8,11H2,1-2H3,(H2,19,21)
• InChIKey: AUSLIEPGAOAFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4,5-diethoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-chloro-4,5-diethoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(3-chloro-4,5-diethoxybenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.037686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21910238
• LogD (pH = 7.4): 1.8447319
• Log P: 2.1831286
• 摩尔折射率: 92.0332 cm^3
• 极化性: 35.847775 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7