2-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 732305
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(CC(Cc2cc3c(OCO3)cc2)(CCC1)C)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N2O4/c1-21(10-15-4-5-18-19(8-15)27-14-26-18)6-3-7-23(13-21)12-16-9-17(24)20(25-2)11-22-16/h4-5,8-9,11H,3,6-7,10,12-14H2,1-2H3,(H,22,24)
• InChIKey: OOQFBPMECZXLDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• 别名: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.410288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5383682
• LogD (pH = 7.4): 2.9458506
• Log P: 3.1121514
• 摩尔折射率: 101.8403 cm^3
• 极化性: 40.0631 Å^3
• 极化表面积: 64.05 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: 1
• Log P: 1.76
• LOG S: -3.92
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 5