1-cyclopropanecarbonyl-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 681812
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C3CC3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1CC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H26N4O2/c1-14-13-15(2)25(23-14)18-10-8-17(9-11-18)22-20(26)19-5-3-4-12-24(19)21(27)16-6-7-16/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,22,26)
• InChIKey: RGVQIIXCBLLZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.352359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.586903
• LogD (pH = 7.4): 2.588201
• Log P: 2.5882177
• 摩尔折射率: 106.0106 cm^3
• 极化性: 40.2897 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.35
• LOG S: -3.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4