N-(1-{3-[3-(3-methylbutanoyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 499758
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)N2CC(C(=O)CC(C)C)CCC2)ccc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1cccc(c1)n1ncc(c1)NC(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C29H34N4O3/c1-20(2)13-27(34)24-10-6-12-32(18-24)29(36)23-9-5-11-26(16-23)33-19-25(17-30-33)31-28(35)15-22-8-4-7-21(3)14-22/h4-5,7-9,11,14,16-17,19-20,24H,6,10,12-13,15,18H2,1-3H3,(H,31,35)
• InChIKey: HBCZMJLFXWPRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{3-[3-(3-methylbutanoyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-(1-{3-[3-(3-methylbutanoyl)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)-2-(3-methylphenyl)acetamide
• 别名: N-[1-(3-{[3-(3-methylbutanoyl)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.665079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.933286
• LogD (pH = 7.4): 4.933273
• Log P: 4.9332957
• 摩尔折射率: 143.4731 cm^3
• 极化性: 54.23563 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -7.98
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7