3-(3-chlorobenzoyl)-N-(2-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 629985
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-26-18-10-3-2-9-17(18)22-20(25)23-11-5-7-15(13-23)19(24)14-6-4-8-16(21)12-14/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,22,25)
• InChIKey: BCSRUJGNQQBFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-N-(2-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(3-chlorobenzoyl)-N-(2-methoxyphenyl)piperidine-1-carboxamide
• 别名: 3-(3-chlorobenzoyl)-N-(2-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.882215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.754393
• LogD (pH = 7.4): 3.7543797
• Log P: 3.7543933
• 摩尔折射率: 102.7041 cm^3
• 极化性: 38.866325 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3