3-({[(2,5-dimethylphenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 685472
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(=O)C(O)(CNCc2c(ccc(c2)C)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)CNCC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C23H30N2O2/c1-18-9-10-19(2)21(15-18)16-24-17-23(27)12-6-13-25(22(23)26)14-11-20-7-4-3-5-8-20/h3-5,7-10,15,24,27H,6,11-14,16-17H2,1-2H3
• InChIKey: MAAYDBAYERELTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,5-dimethylphenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-({[(2,5-dimethylphenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-{[(2,5-dimethylbenzyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.71542436
• LogD (pH = 7.4): 2.264406
• Log P: 3.6935742
• 摩尔折射率: 109.9995 cm^3
• 极化性: 42.664818 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.07
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7