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

• ChemBase编号: 852100
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCCc1nccnc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1cnccn1)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c24-18-19(25,15-21-9-7-17-13-20-10-11-22-17)8-4-12-23(18)14-16-5-2-1-3-6-16/h10-11,13,16,21,25H,1-9,12,14-15H2
• InChIKey: DISGFFSNAFFPON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2737684
• LogD (pH = 7.4): -0.6744595
• Log P: 0.65102017
• 摩尔折射率: 96.1579 cm^3
• 极化性: 37.982803 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.32
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7