1-(2-cyclohexylethyl)-3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 439756
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(Cc1n(ccn1)CC)C)O
• Canonical SMILES: CCn1ccnc1CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C21H36N4O2/c1-3-24-15-12-22-19(24)16-23(2)17-21(27)11-7-13-25(20(21)26)14-10-18-8-5-4-6-9-18/h12,15,18,27H,3-11,13-14,16-17H2,1-2H3
• InChIKey: DVIUEPLTSRHYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4424925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6110426
• LogD (pH = 7.4): 1.8977699
• Log P: 2.0527236
• 摩尔折射率: 108.1943 cm^3
• 极化性: 42.10527 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 2.85
• LOG S: -4.38
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8