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

• ChemBase编号: 495188
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N(C)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C)C)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N5O4/c1-23(2)19(26)12-24-9-6-15(7-10-24)25-18(5-8-21-25)22-20(27)14-3-4-16-17(11-14)29-13-28-16/h3-5,8,11,15H,6-7,9-10,12-13H2,1-2H3,(H,22,27)
• InChIKey: ZSZQASRKEXMGDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112347
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6925566
• LogD (pH = 7.4): -0.034309544
• Log P: 0.35071412
• 摩尔折射率: 118.6664 cm^3
• 极化性: 40.763355 Å^3
• 极化表面积: 88.93 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: 0.42
• LOG S: -2.47
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5