N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 567721
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1c(cc(C(=O)N2CCCC2)cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1ccc(cc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-15-13-16(20(27)25-10-2-3-11-25)6-7-18(15)23-21(28)26-12-4-5-17(14-26)19-8-9-22-24-19/h6-9,13,17H,2-5,10-12,14H2,1H3,(H,22,24)(H,23,28)
• InChIKey: HXKPHEWHSXUKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.926122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4030504
• LogD (pH = 7.4): 2.4031355
• Log P: 2.403138
• 摩尔折射率: 110.7662 cm^3
• 极化性: 40.627842 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.94
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3