2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-4,6-dimethylphenol

• ChemBase编号: 585191
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c1(c(c(cc(c1)C)C)O)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1cc(CN2CCCC(C2)C(=O)c2ccc3c(c2)OCO3)c(c(c1)C)O
• InChI: InChI=1S/C22H25NO4/c1-14-8-15(2)21(24)18(9-14)12-23-7-3-4-17(11-23)22(25)16-5-6-19-20(10-16)27-13-26-19/h5-6,8-10,17,24H,3-4,7,11-13H2,1-2H3
• InChIKey: ZCYHDTPEDVMDDX-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}-4,6-dimethylphenol
• IUPAC传统名: 2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-4,6-dimethylphenol
• 别名: 1,3-benzodioxol-5-yl[1-(2-hydroxy-3,5-dimethylbenzyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 9.681064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0910131
• LogD (pH = 7.4): 2.7150214
• Log P: 3.7870412
• 摩尔折射率: 104.4759 cm^3
• 极化性: 40.255135 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 3.32
• LOG S: -3.13
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4