5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one

• ChemBase编号: 534357
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n2c(nn1)CCCC2)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1nnc2n1CCCC2)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O3/c1-21(11-15-5-6-16-17(10-15)28-14-27-16)8-7-20(26)24(13-21)12-19-23-22-18-4-2-3-9-25(18)19/h5-6,10H,2-4,7-9,11-14H2,1H3
• InChIKey: OFZBRZDMNGHKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7698648
• LogD (pH = 7.4): 1.7702408
• Log P: 1.7702456
• 摩尔折射率: 105.0325 cm^3
• 极化性: 40.034767 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -5.36
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4