3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 659184
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCc1ncccc1C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1ncccc1C
• InChI: InChI=1S/C22H29N3O2/c1-17-6-3-8-19(14-17)15-25-13-5-10-22(27,21(25)26)16-23-12-9-20-18(2)7-4-11-24-20/h3-4,6-8,11,14,23,27H,5,9-10,12-13,15-16H2,1-2H3
• InChIKey: QJRLNGJDKQMRBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.451969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5175343
• LogD (pH = 7.4): 1.0532473
• Log P: 2.5057251
• 摩尔折射率: 107.2648 cm^3
• 极化性: 41.67571 Å^3

Provided by Chembridge

• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.06