1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 548411
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C1(=O)C(O)(CNCCN2C(=O)NCC2)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1NCCN1CCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C19H34N4O3/c24-17-19(26,15-20-9-13-23-14-10-21-18(23)25)8-4-11-22(17)12-7-16-5-2-1-3-6-16/h16,20,26H,1-15H2,(H,21,25)
• InChIKey: NDWIKMFJFSHHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.431667
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4846492
• LogD (pH = 7.4): -0.8393918
• Log P: 0.37416667
• 摩尔折射率: 100.2546 cm^3
• 极化性: 39.262203 Å^3
• 极化表面积: 84.91 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: 1.37
• LOG S: -3.04
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8