5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-2-one

• ChemBase编号: 514454
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(cnn1)CCC)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CCCn1cnnc1CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O3/c1-3-8-23-13-21-22-18(23)11-24-12-20(2,7-6-19(24)25)10-15-4-5-16-17(9-15)27-14-26-16/h4-5,9,13H,3,6-8,10-12,14H2,1-2H3
• InChIKey: QXZAZHDHWXPBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8548214
• LogD (pH = 7.4): 1.854938
• Log P: 1.8549395
• 摩尔折射率: 102.3681 cm^3
• 极化性: 38.995605 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.9
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6