5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-methylpiperidin-2-one

• ChemBase编号: 856227
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(nc(cs1)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)N(C)C
• Canonical SMILES: O=C1CCC(CN1Cc1csc(n1)N(C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3S/c1-20(9-14-4-5-16-17(8-14)26-13-25-16)7-6-18(24)23(12-20)10-15-11-27-19(21-15)22(2)3/h4-5,8,11H,6-7,9-10,12-13H2,1-3H3
• InChIKey: FSGVEMSVCYTXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-methylpiperidin-2-one

理论计算性质

JChem

• 极化性: 40.214634 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2898378
• LogD (pH = 7.4): 3.2902417
• Log P: 3.290247
• 摩尔折射率: 104.2889 cm^3

Provided by Chembridge

• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -6.0