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

• ChemBase编号: 556682
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H32N4O2/c1-14-18(15(2)23(4)21-14)13-22(3)19(25)17-9-11-24(12-10-17)20(26)16-7-5-6-8-16/h16-17H,5-13H2,1-4H3
• InChIKey: ZOGCNRTYDBFTRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-methyl-N-[(1,3,5-trimethyl-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): 1.2807093
• LogD (pH = 7.4): 1.282756
• Log P: 1.2827822
• 摩尔折射率: 114.1152 cm^3
• 极化性: 39.169174 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.02
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4