N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase编号: 497379
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCC=CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H34N4O/c30-25(13-7-12-21-8-3-1-4-9-21)27-24-14-17-26-29(24)23-15-18-28(19-16-23)20-22-10-5-2-6-11-22/h1-5,8-9,14,17,22-23H,6-7,10-13,15-16,18-20H2,(H,27,30)
• InChIKey: PZEVPANMIDDNAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC传统名: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.526014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77231944
• LogD (pH = 7.4): 1.6953177
• Log P: 4.230752
• 摩尔折射率: 135.3143 cm^3
• 极化性: 47.156242 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8