2-(aminomethyl)-N-[4-chloro-3-(propylcarbamoyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 374560
• 分子式: C17H25ClN4O2
• 平均质量: 352.859
• 单一同位素质量: 352.16660374
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1cc(C(=O)NCCC)c(cc1)Cl
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)NC(=O)N1CCCCC1CN
• InChI: InChI=1S/C17H25ClN4O2/c1-2-8-20-16(23)14-10-12(6-7-15(14)18)21-17(24)22-9-4-3-5-13(22)11-19/h6-7,10,13H,2-5,8-9,11,19H2,1H3,(H,20,23)(H,21,24)
• InChIKey: SGVDUSYVGCUMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminomethyl)-N-[4-chloro-3-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(aminomethyl)-N-[4-chloro-3-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
• 别名: 2-(aminomethyl)-N-{4-chloro-3-[(propylamino)carbonyl]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.873673
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9483918
• LogD (pH = 7.4): 0.23661067
• Log P: 1.9956036
• 摩尔折射率: 97.2056 cm^3
• 极化性: 36.61517 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 1.46
• LOG S: -3.02
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5