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

• ChemBase编号: 843086
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(O)ccc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H28N4O2/c26-19-7-3-4-16(14-19)15-24-12-9-18(10-13-24)25-20(8-11-22-25)23-21(27)17-5-1-2-6-17/h3-4,7-8,11,14,17-18,26H,1-2,5-6,9-10,12-13,15H2,(H,23,27)
• InChIKey: DXQWMIVOQXBGSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.445436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29234686
• LogD (pH = 7.4): 2.0585778
• Log P: 2.6480296
• 摩尔折射率: 117.7235 cm^3
• 极化性: 40.617355 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.33
• LOG S: -4.75
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5