3-hydroxy-1-(2-methoxyethyl)-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 791871
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C1(=O)C(O)(CNCc2ccncc2)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1ccncc1
• InChI: InChI=1S/C15H23N3O3/c1-21-10-9-18-8-2-5-15(20,14(18)19)12-17-11-13-3-6-16-7-4-13/h3-4,6-7,17,20H,2,5,8-12H2,1H3
• InChIKey: PTWJAFZKOIPEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3623562
• LogD (pH = 7.4): -1.6670185
• Log P: -0.6110508
• 摩尔折射率: 79.4361 cm^3
• 极化性: 31.175055 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