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

• ChemBase编号: 449743
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(Cc1c(C)cccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C23H30N2O2/c1-19-9-6-7-12-21(19)17-24(2)18-23(27)14-8-15-25(22(23)26)16-13-20-10-4-3-5-11-20/h3-7,9-12,27H,8,13-18H2,1-2H3
• InChIKey: WNVOJAOPTKFNOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4450245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38386443
• LogD (pH = 7.4): 1.9962562
• Log P: 3.5632007
• 摩尔折射率: 110.253 cm^3
• 极化性: 42.7442 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.74
• LOG S: -5.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7