N-[3-chloro-4-(propylcarbamoyl)phenyl]-3-cyanopiperidine-1-carboxamide

• ChemBase编号: 770223
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1cc(c(C(=O)NCCC)cc1)Cl
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)N1CCCC(C1)C#N
• InChI: InChI=1S/C17H21ClN4O2/c1-2-7-20-16(23)14-6-5-13(9-15(14)18)21-17(24)22-8-3-4-12(10-19)11-22/h5-6,9,12H,2-4,7-8,11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: XIEZFYXRNJUBAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5720625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.169421
• LogD (pH = 7.4): 2.1694183
• Log P: 2.1694212
• 摩尔折射率: 94.6508 cm^3
• 极化性: 34.96513 Å^3
• 极化表面积: 85.23 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: 2
• Log P: 1.52
• LOG S: -3.31
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 4