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

• ChemBase编号: 329121
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N4O4/c1-17-13-18(3-5-21(17)31-2)15-28-11-8-20(9-12-28)29-24(7-10-26-29)27-25(30)19-4-6-22-23(14-19)33-16-32-22/h3-7,10,13-14,20H,8-9,11-12,15-16H2,1-2H3,(H,27,30)
• InChIKey: GPCVVOWIYPIBDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45869824
• LogD (pH = 7.4): 2.2142107
• Log P: 3.3125446
• 摩尔折射率: 137.0832 cm^3
• 极化性: 47.858406 Å^3
• 极化表面积: 77.85 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: 3.08
• LOG S: -4.96
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5