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

• ChemBase编号: 395578
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C21H26N4O3/c26-21(16-4-5-18-19(12-16)28-14-27-18)23-20-6-9-22-25(20)17-7-10-24(11-8-17)13-15-2-1-3-15/h4-6,9,12,15,17H,1-3,7-8,10-11,13-14H2,(H,23,26)
• InChIKey: RKLAERCKIRKRDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9570413
• LogD (pH = 7.4): 0.22335449
• Log P: 2.4574673
• 摩尔折射率: 117.5092 cm^3
• 极化性: 40.626556 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5