1-cyclopentyl-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 782124
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)C2CN(C(=O)CC2)C2CCCC2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C24H32N4O2/c1-17-13-18(2)28(25-17)22-10-6-7-19(14-22)15-26(3)24(30)20-11-12-23(29)27(16-20)21-8-4-5-9-21/h6-7,10,13-14,20-21H,4-5,8-9,11-12,15-16H2,1-3H3
• InChIKey: BHGPWOUUPPVCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-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): 2.6023073
• LogD (pH = 7.4): 2.6036053
• Log P: 2.603622
• 摩尔折射率: 118.5858 cm^3
• 极化性: 45.824955 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5