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

• ChemBase编号: 740886
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)CCc1ccccc1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCc1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O/c31-26(13-7-12-22-8-3-1-4-9-22)28-25-14-18-27-30(25)24-16-20-29(21-17-24)19-15-23-10-5-2-6-11-23/h1-6,8-11,14,18,24H,7,12-13,15-17,19-21H2,(H,28,31)
• InChIKey: JFJOVDNUUWSXJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2873106
• LogD (pH = 7.4): 2.8777127
• Log P: 4.4915247
• 摩尔折射率: 137.8203 cm^3
• 极化性: 48.44506 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: 4.14
• LOG S: -6.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9