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

• ChemBase编号: 830894
• 分子式: C22H25NO4S
• 平均质量: 399.5032
• 单一同位素质量: 399.15042929
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H25NO4S/c1-15(24)20-9-17(12-28-20)10-21(25)23-7-3-6-22(2,13-23)11-16-4-5-18-19(8-16)27-14-26-18/h4-5,8-9,12H,3,6-7,10-11,13-14H2,1-2H3
• InChIKey: VZLXSJGHHVIMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: 1-(4-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5168784
• LogD (pH = 7.4): 3.5168784
• Log P: 3.5168784
• 摩尔折射率: 107.7485 cm^3
• 极化性: 41.858425 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -6.15
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5