N-{1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase编号: 342479
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCC(=C)C)C)NC(=O)CCCc1ccccc1
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C25H36N4O/c1-20(2)12-13-21(3)28-18-15-23(16-19-28)29-24(14-17-26-29)27-25(30)11-7-10-22-8-5-4-6-9-22/h4-6,8-9,14,17,21,23H,1,7,10-13,15-16,18-19H2,2-3H3,(H,27,30)
• InChIKey: ZCVJQHXVOYJVEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1640978
• LogD (pH = 7.4): 2.2250984
• Log P: 4.6028066
• 摩尔折射率: 135.6722 cm^3
• 极化性: 47.891033 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 10