1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 421329
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: C(=O)(N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23NO4/c1-22(13-16-8-9-18-19(12-16)27-15-26-18)10-5-11-23(14-22)21(25)20(24)17-6-3-2-4-7-17/h2-4,6-9,12H,5,10-11,13-15H2,1H3
• InChIKey: SFALLJSIBOKTHV-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-phenylethane-1,2-dione
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-phenylethane-1,2-dione
• 别名: 2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.925843
• LogD (pH = 7.4): 3.925843
• Log P: 3.925843
• 摩尔折射率: 101.3459 cm^3
• 极化性: 39.48588 Å^3
• 极化表面积: 55.84 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: 3.75
• LOG S: -5.82
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4