1-cyclohexyl-4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 388222
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CN(Cc2c(O)cccc2OC)CC1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1CN1CCN(C(=O)C1)C1CCCCC1)O
• InChI: InChI=1S/C18H26N2O3/c1-23-17-9-5-8-16(21)15(17)12-19-10-11-20(18(22)13-19)14-6-3-2-4-7-14/h5,8-9,14,21H,2-4,6-7,10-13H2,1H3
• InChIKey: UXJIGBFIDNHRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-2-one
• 别名: 1-cyclohexyl-4-(2-hydroxy-6-methoxybenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 8.700276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2964314
• LogD (pH = 7.4): 2.1392539
• Log P: 2.1995444
• 摩尔折射率: 89.7902 cm^3
• 极化性: 34.98232 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4