1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 519191
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c1(CC(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)sc(nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cc1sc(nc1C)C
• InChI: InChI=1S/C21H26N2O3S/c1-14-19(27-15(2)22-14)10-20(24)23-8-4-7-21(3,12-23)11-16-5-6-17-18(9-16)26-13-25-17/h5-6,9H,4,7-8,10-13H2,1-3H3
• InChIKey: TWRDHWUALPDIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-methylpiperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -6.56
• 极化表面积: 51.66 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0901365
• LogD (pH = 7.4): 3.0919929
• Log P: 3.0920167
• 摩尔折射率: 104.4805 cm^3
• 极化性: 40.746532 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4