1-cyclopentyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 315062
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(CC(C(=O)N(Cc2cn(nc2)C)CC(C)C)CCC1=O)C1CCCC1
• Canonical SMILES: CC(CN(C(=O)C1CCC(=O)N(C1)C1CCCC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)11-23(13-16-10-21-22(3)12-16)20(26)17-8-9-19(25)24(14-17)18-6-4-5-7-18/h10,12,15,17-18H,4-9,11,13-14H2,1-3H3
• InChIKey: YURBBLUPDWIVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8589536
• LogD (pH = 7.4): 1.8590341
• Log P: 1.8590351
• 摩尔折射率: 113.1305 cm^3
• 极化性: 39.325863 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.5
• LOG S: -3.11
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6