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

• ChemBase编号: 751510
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1cc2c(nc1)cccc2)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C20H27N3O3/c1-22(14-16-12-17-6-3-4-7-18(17)21-13-16)15-20(25)8-5-9-23(19(20)24)10-11-26-2/h3-4,6-7,12-13,25H,5,8-11,14-15H2,1-2H3
• InChIKey: CDPLKRWSUHADPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7405732
• LogD (pH = 7.4): 0.008252738
• Log P: 1.1473242
• 摩尔折射率: 100.809 cm^3
• 极化性: 40.51511 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7