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

• ChemBase编号: 394609
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(n(ncc1)C1CCN(CC1)C(COc1ccccc1)C)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)COc1ccccc1
• InChI: InChI=1S/C25H28N4O4/c1-18(16-31-21-5-3-2-4-6-21)28-13-10-20(11-14-28)29-24(9-12-26-29)27-25(30)19-7-8-22-23(15-19)33-17-32-22/h2-9,12,15,18,20H,10-11,13-14,16-17H2,1H3,(H,27,30)
• InChIKey: MEOXHABTLFAPBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2918777
• LogD (pH = 7.4): 2.0069964
• Log P: 3.2929459
• 摩尔折射率: 135.9372 cm^3
• 极化性: 47.93834 Å^3
• 极化表面积: 77.85 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: 7
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.95
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7