N-(1-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 792710
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(Cc1cc2c(OCO2)cc1)C)NC(=O)C(C)(C)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C24H34N4O3/c1-17(13-18-5-6-20-21(14-18)31-16-30-20)15-27-11-8-19(9-12-27)28-22(7-10-25-28)26-23(29)24(2,3)4/h5-7,10,14,17,19H,8-9,11-13,15-16H2,1-4H3,(H,26,29)
• InChIKey: RKJATSWOUJZPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-(1-{1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65533036
• LogD (pH = 7.4): 2.0439124
• Log P: 4.000359
• 摩尔折射率: 132.4383 cm^3
• 极化性: 46.816612 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.12
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7