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

• ChemBase编号: 632973
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(n(ncc1)C1CCN(C(Cc2ncccc2)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)Cc1ccccn1
• InChI: InChI=1S/C24H27N5O3/c1-17(14-19-4-2-3-10-25-19)28-12-8-20(9-13-28)29-23(7-11-26-29)27-24(30)18-5-6-21-22(15-18)32-16-31-21/h2-7,10-11,15,17,20H,8-9,12-14,16H2,1H3,(H,27,30)
• InChIKey: ZJPHCDVVXQMDHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5728347
• LogD (pH = 7.4): 1.1300607
• Log P: 2.4741817
• 摩尔折射率: 132.0179 cm^3
• 极化性: 46.285534 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.25
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6