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

• ChemBase编号: 767261
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(n(ncc1)C1CCN(C2CCN(CC2)CC)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N5O3/c1-2-26-11-6-18(7-12-26)27-13-8-19(9-14-27)28-22(5-10-24-28)25-23(29)17-3-4-20-21(15-17)31-16-30-20/h3-5,10,15,18-19H,2,6-9,11-14,16H2,1H3,(H,25,29)
• InChIKey: WGLKWQWGRKCITB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.665237
• LogD (pH = 7.4): -1.0935838
• Log P: 1.6159353
• 摩尔折射率: 131.1659 cm^3
• 极化性: 45.831726 Å^3
• 极化表面积: 71.86 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: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.35
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 4