N-[4-(1H-pyrazol-1-yl)phenyl]-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-2-carboxamide

• ChemBase编号: 451069
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CN2CCCC2)C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CN1CCCC1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H27N5O2/c27-20(16-24-12-3-4-13-24)25-14-2-1-6-19(25)21(28)23-17-7-9-18(10-8-17)26-15-5-11-22-26/h5,7-11,15,19H,1-4,6,12-14,16H2,(H,23,28)
• InChIKey: AKEIYANRVZHLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-2-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(pyrrolidin-1-ylacetyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.341045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19300735
• LogD (pH = 7.4): 1.4342948
• Log P: 1.7747859
• 摩尔折射率: 109.8402 cm^3
• 极化性: 41.975582 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.91
• LOG S: -3.61
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5