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

• ChemBase编号: 326950
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-22-20(27)8-7-18-5-2-3-6-19(18)24-21(28)25-14-9-17(10-15-25)11-16-26-13-4-12-23-26/h2-6,12-13,17H,7-11,14-16H2,1H3,(H,22,27)(H,24,28)
• InChIKey: WQUNFKKGTRHADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-{2-[3-(methylamino)-3-oxopropyl]phenyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.135238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8886352
• LogD (pH = 7.4): 1.8887689
• Log P: 1.8887714
• 摩尔折射率: 121.939 cm^3
• 极化性: 41.563908 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: 0.67
• LOG S: -2.57
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7