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

• ChemBase编号: 672203
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H26N4O4/c1-17(30)19-4-2-3-18(13-19)15-28-11-8-21(9-12-28)29-24(7-10-26-29)27-25(31)20-5-6-22-23(14-20)33-16-32-22/h2-7,10,13-14,21H,8-9,11-12,15-16H2,1H3,(H,27,31)
• InChIKey: YGYDOIAXJQJBJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.111857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4806303
• LogD (pH = 7.4): 2.1352007
• Log P: 2.514442
• 摩尔折射率: 135.9816 cm^3
• 极化性: 47.31173 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.55
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6