3-[(benzylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 782150
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-17-7-5-10-19(13-17)15-23-12-6-11-21(25,20(23)24)16-22-14-18-8-3-2-4-9-18/h2-5,7-10,13,22,25H,6,11-12,14-16H2,1H3
• InChIKey: RMUZGRUWPVLVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(benzylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(benzylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-[(benzylamino)methyl]-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.039959628
• LogD (pH = 7.4): 1.5538042
• Log P: 2.8914917
• 摩尔折射率: 100.2033 cm^3
• 极化性: 39.0522 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6