4-phenyl-N-{1-[1-(2-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 628647
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c1(n(ncc1)C1CCN(CC(c2ccccc2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC(c1ccccc1)C)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O/c1-22(24-12-6-3-7-13-24)21-30-19-16-25(17-20-30)31-26(15-18-28-31)29-27(32)14-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,15,18,22,25H,8,11,14,16-17,19-21H2,1H3,(H,29,32)
• InChIKey: WQPYHIQZIZRSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-{1-[1-(2-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 4-phenyl-N-{2-[1-(2-phenylpropyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 4-phenyl-N-{1-[1-(2-phenylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.525916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5273645
• LogD (pH = 7.4): 2.9486194
• Log P: 4.856498
• 摩尔折射率: 142.2919 cm^3
• 极化性: 50.289402 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -7.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9