N-(3-chloro-4-ethoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 419404
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: C(=O)(N1CC(C(=O)N2CCCC2)CCC1)Nc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26ClN3O3/c1-2-26-17-8-7-15(12-16(17)20)21-19(25)23-11-5-6-14(13-23)18(24)22-9-3-4-10-22/h7-8,12,14H,2-6,9-11,13H2,1H3,(H,21,25)
• InChIKey: DGALSFKIAUGLNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-ethoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-ethoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• 别名: N-(3-chloro-4-ethoxyphenyl)-3-(pyrrolidin-1-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.682794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.403169
• LogD (pH = 7.4): 2.403169
• Log P: 2.4031692
• 摩尔折射率: 102.7922 cm^3
• 极化性: 38.958515 Å^3
• 极化表面积: 61.88 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: 2.74
• LOG S: -4.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4