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

• ChemBase编号: 859187
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: c1(n(nnn1)C)SCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCSc1nnnn1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N5O3S/c1-18(10-13-3-4-14-15(9-13)26-12-25-14)6-5-16(24)23(11-18)7-8-27-17-19-20-21-22(17)2/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: ISSIEXJJSVMEEB-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-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2671835
• LogD (pH = 7.4): 2.2671838
• Log P: 2.2671838
• 摩尔折射率: 115.0892 cm^3
• 极化性: 39.399437 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.42
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6