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

• ChemBase编号: 749181
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCCC2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1=CCCCC1)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N4O4/c28-22(17-6-7-19-20(14-17)31-15-30-19)25-21-8-11-24-27(21)18-9-12-26(13-10-18)23(29)16-4-2-1-3-5-16/h4,6-8,11,14,18H,1-3,5,9-10,12-13,15H2,(H,25,28)
• InChIKey: ZUGXQWDQSBQXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[1-(1-cyclohexen-1-ylcarbonyl)-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): 2.423033
• LogD (pH = 7.4): 2.4231038
• Log P: 2.4231055
• 摩尔折射率: 127.3155 cm^3
• 极化性: 43.849495 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.8
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4