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

• ChemBase编号: 779986
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)Cl)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C20H27ClN4O2/c1-14(2)11-20(27)23-19-5-8-22-25(19)16-6-9-24(10-7-16)13-15-3-4-18(26)17(21)12-15/h3-5,8,12,14,16,26H,6-7,9-11,13H2,1-2H3,(H,23,27)
• InChIKey: QHKOMOPWYCVKLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.116232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1173902
• LogD (pH = 7.4): 2.6799102
• Log P: 2.727601
• 摩尔折射率: 119.7036 cm^3
• 极化性: 41.40095 Å^3
• 极化表面积: 70.39 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: 3.0
• LOG S: -5.25
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5