2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-(methoxymethyl)pyridine

• ChemBase编号: 722197
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)c2nc(COC)ccc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O4/c1-22(12-16-7-8-19-20(11-16)28-15-27-19)9-4-10-24(14-22)21(25)18-6-3-5-17(23-18)13-26-2/h3,5-8,11H,4,9-10,12-15H2,1-2H3
• InChIKey: OUUPGJOAWBKCJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-(methoxymethyl)pyridine
• IUPAC传统名: 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-(methoxymethyl)pyridine
• 别名: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-6-(methoxymethyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1916099
• LogD (pH = 7.4): 3.1916106
• Log P: 3.1916106
• 摩尔折射率: 104.9204 cm^3
• 极化性: 40.86575 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -5.38
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5