3-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 499188
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1cc2c(OCO2)cc1)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H26N2O5/c1-19(11-14-4-5-15-16(10-14)25-13-24-15)12-18(22)6-3-7-20(17(18)21)8-9-23-2/h4-5,10,22H,3,6-9,11-13H2,1-2H3
• InChIKey: QCZGBFBRJWNCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-{[(1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2506251
• LogD (pH = 7.4): -0.49705738
• Log P: 0.61290306
• 摩尔折射率: 92.6546 cm^3
• 极化性: 36.401875 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.58
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7