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

• ChemBase编号: 402642
• 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)Cc2cc(ccc2)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26N4O4/c1-17-3-2-4-18(13-17)14-24(30)28-11-8-20(9-12-28)29-23(7-10-26-29)27-25(31)19-5-6-21-22(15-19)33-16-32-21/h2-7,10,13,15,20H,8-9,11-12,14,16H2,1H3,(H,27,31)
• InChIKey: GARULZHKLUEATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[2-(3-methylphenyl)acetyl]-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): 2.8069065
• LogD (pH = 7.4): 2.8069751
• Log P: 2.8069768
• 摩尔折射率: 135.0005 cm^3
• 极化性: 46.953003 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: 3.71
• LOG S: -5.79
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5