3-[({[4-(aminomethyl)phenyl]methyl}amino)methyl]-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 557210
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(=O)C(O)(CNCc2ccc(cc2)CN)CCCN1CCC1CCCCC1
• Canonical SMILES: NCc1ccc(cc1)CNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C22H35N3O2/c23-15-19-7-9-20(10-8-19)16-24-17-22(27)12-4-13-25(21(22)26)14-11-18-5-2-1-3-6-18/h7-10,18,24,27H,1-6,11-17,23H2
• InChIKey: NPEBDRQSLUAZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[4-(aminomethyl)phenyl]methyl}amino)methyl]-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[({[4-(aminomethyl)phenyl]methyl}amino)methyl]-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• 别名: 3-({[4-(aminomethyl)benzyl]amino}methyl)-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452858
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.629969
• LogD (pH = 7.4): -1.0749834
• Log P: 2.2602637
• 摩尔折射率: 109.4459 cm^3
• 极化性: 43.215405 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 3
• Log P: 2.62
• LOG S: -4.16
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8