2-(2H-1,3-benzodioxol-5-yl)-1-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 742633
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O4/c1-22-17(20-21-18(22)11-24)9-13-4-6-23(7-5-13)19(25)10-14-2-3-15-16(8-14)27-12-26-15/h2-3,8,13,24H,4-7,9-12H2,1H3
• InChIKey: CUZUXXUEVUQHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethanone
• 别名: (5-{[1-(1,3-benzodioxol-5-ylacetyl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.093726106
• LogD (pH = 7.4): -0.09342742
• Log P: -0.093423456
• 摩尔折射率: 99.7707 cm^3
• 极化性: 37.734947 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.41
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5