N-(1-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 524353
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H30N4O2/c1-17(28)20-8-4-5-18(15-20)16-26-13-10-21(11-14-26)27-22(9-12-24-27)25-23(29)19-6-2-3-7-19/h4-5,8-9,12,15,19,21H,2-3,6-7,10-11,13-14,16H2,1H3,(H,25,29)
• InChIKey: RVHKTULDAUQISH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.440389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67123437
• LogD (pH = 7.4): 2.3261673
• Log P: 2.7059677
• 摩尔折射率: 126.1454 cm^3
• 极化性: 43.746983 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.44
• LOG S: -5.17
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6