5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2,3-dimethylpyridine

• ChemBase编号: 357225
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)c1cc(c(nc1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)c1cnc(c(c1)C)C
• InChI: InChI=1S/C22H26N2O3/c1-15-9-18(12-23-16(15)2)21(25)24-8-4-7-22(3,13-24)11-17-5-6-19-20(10-17)27-14-26-19/h5-6,9-10,12H,4,7-8,11,13-14H2,1-3H3
• InChIKey: QIECMMMYICQQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2,3-dimethylpyridine
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2,3-dimethylpyridine
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-2,3-dimethylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4179802
• LogD (pH = 7.4): 3.492262
• Log P: 3.4933033
• 摩尔折射率: 103.8802 cm^3
• 极化性: 40.01137 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.83
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3