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

• ChemBase编号: 648126
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1ccccc1)Nc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)NC(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-2-25-15-18(14-21-25)23-20(27)24-12-10-16(11-13-24)8-9-19(26)22-17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3,(H,22,26)(H,23,27)
• InChIKey: RPXFLVIXLRMMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-pyrazol-4-yl)-4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1-ethylpyrazol-4-yl)-4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carboxamide
• 别名: 4-(3-anilino-3-oxopropyl)-N-(1-ethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.313203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2499928
• LogD (pH = 7.4): 2.2499628
• Log P: 2.2500136
• 摩尔折射率: 118.8784 cm^3
• 极化性: 39.717365 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6