N-[4-(propylcarbamoyl)phenyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 482862
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)NC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-2-12-22-20(27)17-7-9-18(10-8-17)24-21(28)26-15-4-3-6-19(26)11-16-25-14-5-13-23-25/h5,7-10,13-14,19H,2-4,6,11-12,15-16H2,1H3,(H,22,27)(H,24,28)
• InChIKey: SZPGCLVDUKERPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(propylcarbamoyl)phenyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[4-(propylcarbamoyl)phenyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-{4-[(propylamino)carbonyl]phenyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.814357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.477947
• LogD (pH = 7.4): 2.47808
• Log P: 2.4780834
• 摩尔折射率: 122.3088 cm^3
• 极化性: 41.428078 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.92
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7