N-{1-[1-(2-phenylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 317316
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(c2ccccc2)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H26N4O4/c1-17(18-5-3-2-4-6-18)25(31)28-13-10-20(11-14-28)29-23(9-12-26-29)27-24(30)19-7-8-21-22(15-19)33-16-32-21/h2-9,12,15,17,20H,10-11,13-14,16H2,1H3,(H,27,30)
• InChIKey: FRCBNEYUKWHEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-phenylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[1-(2-phenylpropanoyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(2-phenylpropanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8364713
• LogD (pH = 7.4): 2.83654
• Log P: 2.8365417
• 摩尔折射率: 134.5338 cm^3
• 极化性: 47.02854 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.64
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5