N-(1-cyclopentyl-1H-pyrazol-5-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 636865
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(NC(=O)N2C(CCc3ncccc3)CCCC2)n(ncc1)C1CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(24-20-13-15-23-26(20)19-9-1-2-10-19)25-16-6-4-8-18(25)12-11-17-7-3-5-14-22-17/h3,5,7,13-15,18-19H,1-2,4,6,8-12,16H2,(H,24,27)
• InChIKey: ZMLAFFYJTSCLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-2-(2-pyridin-2-ylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.202114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1732843
• LogD (pH = 7.4): 3.220062
• Log P: 3.2206955
• 摩尔折射率: 117.1611 cm^3
• 极化性: 40.56728 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5