1-cyclopentanecarbonyl-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 620067
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N(C(=O)C1CCN(C(=O)C2CCCC2)CC1)(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-22-13-15(12-21-22)14-24(18-6-7-18)20(26)17-8-10-23(11-9-17)19(25)16-4-2-3-5-16/h12-13,16-18H,2-11,14H2,1H3
• InChIKey: OLUKTYPXJBIAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4173336
• LogD (pH = 7.4): 1.4174142
• Log P: 1.4174153
• 摩尔折射率: 111.5852 cm^3
• 极化性: 38.60261 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.84
• LOG S: -2.53
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5