3-hydroxy-3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 738117
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1cc(O)ccc1)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1cccc(c1)O)C
• InChI: InChI=1S/C17H26N2O4/c1-18(12-14-5-3-6-15(20)11-14)13-17(22)7-4-8-19(16(17)21)9-10-23-2/h3,5-6,11,20,22H,4,7-10,12-13H2,1-2H3
• InChIKey: JFRXYKPBBMVMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(3-hydroxybenzyl)(methyl)amino]methyl}-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 9.464938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.068412
• LogD (pH = 7.4): -0.30496934
• Log P: 0.4518883
• 摩尔折射率: 88.8686 cm^3
• 极化性: 34.517643 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.28
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7