1-(2-cyclohexylethyl)-3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 794615
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(=O)C(O)(CNCc2c(nccc2)O)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccnc1O)CCC1CCCCC1
• InChI: InChI=1S/C20H31N3O3/c24-18-17(8-4-11-22-18)14-21-15-20(26)10-5-12-23(19(20)25)13-9-16-6-2-1-3-7-16/h4,8,11,16,21,26H,1-3,5-7,9-10,12-15H2,(H,22,24)
• InChIKey: HGGBGSNOQJLJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 10.432048
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7866117
• LogD (pH = 7.4): 0.74391776
• Log P: 2.045652
• 摩尔折射率: 101.11 cm^3
• 极化性: 39.559414 Å^3
• 极化表面积: 85.69 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: 3
• Log P: 0.89
• LOG S: -2.6
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7