3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-methylpiperidine

• ChemBase编号: 591087
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H26N2O3S/c1-4-16-19(27-14(2)22-16)20(24)23-9-5-8-21(3,12-23)11-15-6-7-17-18(10-15)26-13-25-17/h6-7,10H,4-5,8-9,11-13H2,1-3H3
• InChIKey: AWZOVPRIMVLXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8123102
• LogD (pH = 7.4): 3.812386
• Log P: 3.812387
• 摩尔折射率: 105.056 cm^3
• 极化性: 40.553146 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -6.56
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4