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

• ChemBase编号: 570473
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2=CCCCC2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)CC1=CCCCC1
• InChI: InChI=1S/C24H28N4O4/c29-23(14-17-4-2-1-3-5-17)27-12-9-19(10-13-27)28-22(8-11-25-28)26-24(30)18-6-7-20-21(15-18)32-16-31-20/h4,6-8,11,15,19H,1-3,5,9-10,12-14,16H2,(H,26,30)
• InChIKey: PDOCUGXWKMNDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[2-(1-cyclohexen-1-yl)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): 2.355669
• LogD (pH = 7.4): 2.3557382
• Log P: 2.3557398
• 摩尔折射率: 131.8647 cm^3
• 极化性: 45.68535 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: 1.84
• LOG S: -5.61
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5