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

• ChemBase编号: 842525
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(CC(Cc2cc3c(OCO3)cc2)(CCC1)C)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27NO4/c1-22(12-16-4-7-20-21(11-16)27-15-26-20)8-3-9-23(14-22)13-17-5-6-19(25-2)18(24)10-17/h4-7,10-11,24H,3,8-9,12-15H2,1-2H3
• InChIKey: RKSSYNQCORCKHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4251252
• LogD (pH = 7.4): 3.1812625
• Log P: 4.0654535
• 摩尔折射率: 104.5194 cm^3
• 极化性: 40.95678 Å^3
• 极化表面积: 51.16 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: 1
• Log P: 4.1
• LOG S: -5.24
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5