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

• ChemBase编号: 454721
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2=CCCCC2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C22H32N4O2/c27-21(16-17-6-2-1-3-7-17)25-14-11-19(12-15-25)26-20(10-13-23-26)24-22(28)18-8-4-5-9-18/h6,10,13,18-19H,1-5,7-9,11-12,14-16H2,(H,24,28)
• InChIKey: FHNXCBMYGAYQRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5471907
• LogD (pH = 7.4): 2.547264
• Log P: 2.5472655
• 摩尔折射率: 122.0285 cm^3
• 极化性: 42.108913 Å^3
• 极化表面积: 67.23 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: 2.18
• LOG S: -6.23
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5