2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-4-methoxy-3,5-dimethylpyridine

• ChemBase编号: 792826
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(ncc(c1OC)C)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O4/c1-14-10-23-18(15(2)22(14)26-3)12-24-8-4-5-17(11-24)21(25)16-6-7-19-20(9-16)28-13-27-19/h6-7,9-10,17H,4-5,8,11-13H2,1-3H3
• InChIKey: MWZMVGANSHDEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-4-methoxy-3,5-dimethylpyridine
• IUPAC传统名: 2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-4-methoxy-3,5-dimethylpyridine
• 别名: 1,3-benzodioxol-5-yl{1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.49641
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8543633
• LogD (pH = 7.4): 3.1057503
• Log P: 3.2541041
• 摩尔折射率: 106.2791 cm^3
• 极化性: 41.275726 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: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.41
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5