3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 611369
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C24H34N4O/c29-23(26-22-9-5-2-6-10-22)12-11-19-13-15-28(16-14-19)18-21-17-25-27-24(21)20-7-3-1-4-8-20/h2,5-6,9-10,17,19-20H,1,3-4,7-8,11-16,18H2,(H,25,27)(H,26,29)
• InChIKey: UZXLGTPSABWGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.102354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6068169
• LogD (pH = 7.4): 3.323368
• Log P: 4.6042814
• 摩尔折射率: 119.9171 cm^3
• 极化性: 45.545135 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.59
• LOG S: -5.46
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7