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

• ChemBase编号: 854078
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: n1(c(nnc1)SCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C1CCC(CN1CCSc1nncn1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3S/c1-19(10-14-3-4-15-16(9-14)26-13-25-15)6-5-17(24)23(11-19)7-8-27-18-21-20-12-22(18)2/h3-4,9,12H,5-8,10-11,13H2,1-2H3
• InChIKey: OAKUKSAGXQRVFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0323372
• LogD (pH = 7.4): 2.0324705
• Log P: 2.0324721
• 摩尔折射率: 105.6803 cm^3
• 极化性: 40.23812 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: 3.11
• LOG S: -5.12
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6