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

• ChemBase编号: 735175
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C1(=O)C(O)(CNCc2cnccc2)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1cccnc1
• InChI: InChI=1S/C15H23N3O3/c1-21-9-8-18-7-3-5-15(20,14(18)19)12-17-11-13-4-2-6-16-10-13/h2,4,6,10,17,20H,3,5,7-9,11-12H2,1H3
• InChIKey: BBLFLUCADXKASQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.299157
• LogD (pH = 7.4): -1.5848603
• Log P: -0.6110508
• 摩尔折射率: 79.4361 cm^3
• 极化性: 31.175303 Å^3
• 极化表面积: 74.69 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: 2
• Log P: -0.85
• LOG S: -0.62
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7