3-{[benzyl(methyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 410616
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(Cc1ccccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H34N2O2/c1-23(17-20-11-6-3-7-12-20)18-22(26)14-8-15-24(21(22)25)16-13-19-9-4-2-5-10-19/h3,6-7,11-12,19,26H,2,4-5,8-10,13-18H2,1H3
• InChIKey: SEJHKQCHENDGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[benzyl(methyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[benzyl(methyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[benzyl(methyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3980744
• LogD (pH = 7.4): 2.0542612
• Log P: 3.5175433
• 摩尔折射率: 106.2672 cm^3
• 极化性: 41.69523 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: 4.21
• LOG S: -5.41
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7