N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 578417
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)NC(=O)C1CCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C23H31N5O2/c1-17(29)25-20-8-6-18(7-9-20)16-27-14-11-21(12-15-27)28-22(10-13-24-28)26-23(30)19-4-2-3-5-19/h6-10,13,19,21H,2-5,11-12,14-16H2,1H3,(H,25,29)(H,26,30)
• InChIKey: UXWOJHOVHXYMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-(1-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.391443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4628415
• LogD (pH = 7.4): 1.293578
• Log P: 2.3860304
• 摩尔折射率: 130.6056 cm^3
• 极化性: 44.893757 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -5.5
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6