N-(1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 430846
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2nccc2NC(=O)Cc2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C25H28N4O4/c1-31-21-13-19(14-22-25(21)33-17-32-22)16-28-11-8-20(9-12-28)29-23(7-10-26-29)27-24(30)15-18-5-3-2-4-6-18/h2-7,10,13-14,20H,8-9,11-12,15-17H2,1H3,(H,27,30)
• InChIKey: MDJUPBXINYXQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-(1-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.53980726
• LogD (pH = 7.4): 2.2613437
• Log P: 2.7792885
• 摩尔折射率: 136.0934 cm^3
• 极化性: 47.958565 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: 2.62
• LOG S: -4.98
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6