N-(1-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 366416
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(=O)c2ccc(cc2)OC)CC1)NC(=O)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C24H32N4O4/c1-17(2)16-23(30)26-22-10-13-25-28(22)19-11-14-27(15-12-19)24(31)9-8-21(29)18-4-6-20(32-3)7-5-18/h4-7,10,13,17,19H,8-9,11-12,14-16H2,1-3H3,(H,26,30)
• InChIKey: RBDKPXFGURGAGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.509676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8352871
• LogD (pH = 7.4): 1.8353606
• Log P: 1.8353618
• 摩尔折射率: 133.7501 cm^3
• 极化性: 46.77994 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.49
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7