4-(4-methyl-1H-pyrazol-3-yl)-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 454200
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C20H27N5O2/c1-14-13-22-24-19(14)16-9-11-25(12-10-16)20(27)23-17-6-4-3-5-15(17)7-8-18(26)21-2/h3-6,13,16H,7-12H2,1-2H3,(H,21,26)(H,22,24)(H,23,27)
• InChIKey: KIJXRJYTKSYOCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.133929
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0424078
• LogD (pH = 7.4): 2.042489
• Log P: 2.042491
• 摩尔折射率: 107.1349 cm^3
• 极化性: 39.726357 Å^3
• 极化表面积: 90.12 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: 0.87
• LOG S: -2.64
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5