3-{[(cyclohexylmethyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 668580
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCC1CCCCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCC1CCCCC1
• InChI: InChI=1S/C22H34N2O4/c1-27-19-11-6-10-18(20(19)28-2)15-24-13-7-12-22(26,21(24)25)16-23-14-17-8-4-3-5-9-17/h6,10-11,17,23,26H,3-5,7-9,12-16H2,1-2H3
• InChIKey: IXXKYMLYKBEDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclohexylmethyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(cyclohexylmethyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(cyclohexylmethyl)amino]methyl}-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.464472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7470205
• LogD (pH = 7.4): 0.1705192
• Log P: 2.4525378
• 摩尔折射率: 109.2209 cm^3
• 极化性: 43.042988 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.27
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8