N-(1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 510839
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cnccc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c27-20(14-16-4-3-10-22-15-16)25-12-8-18(9-13-25)26-19(7-11-23-26)24-21(28)17-5-1-2-6-17/h3-4,7,10-11,15,17-18H,1-2,5-6,8-9,12-14H2,(H,24,28)
• InChIKey: FQZYSKXPCJVSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-(1-{1-[2-(3-pyridinyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1863004
• LogD (pH = 7.4): 1.2662605
• Log P: 1.2674086
• 摩尔折射率: 117.9662 cm^3
• 极化性: 40.73055 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.15
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5