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

• ChemBase编号: 433406
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-21(12-15-6-7-17-18(11-15)27-14-26-17)8-4-10-23(13-21)20(24)16-5-3-9-22-19(16)25-2/h3,5-7,9,11H,4,8,10,12-14H2,1-2H3
• InChIKey: QQCQFGWCAYLDKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2852342
• LogD (pH = 7.4): 3.2852972
• Log P: 3.285298
• 摩尔折射率: 101.0242 cm^3
• 极化性: 39.018085 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.37
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4