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

• ChemBase编号: 442230
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C1(=O)C(O)(CNCCc2nccnc2)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1cnccn1)CCC1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c25-19-20(26,16-22-10-7-18-15-21-11-12-23-18)9-4-13-24(19)14-8-17-5-2-1-3-6-17/h11-12,15,17,22,26H,1-10,13-14,16H2
• InChIKey: ILXYFUNCBQTLNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9071536
• LogD (pH = 7.4): -0.3078446
• Log P: 1.0176351
• 摩尔折射率: 100.8359 cm^3
• 极化性: 39.822464 Å^3
• 极化表面积: 78.35 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: 1.22
• LOG S: -2.87
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8