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

• ChemBase编号: 698841
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C1(=O)C(O)(CNCCn2nc(cc2)C)CCCN1CCC1CCCCC1
• Canonical SMILES: Cc1ccn(n1)CCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-17-8-14-24(22-17)15-11-21-16-20(26)10-5-12-23(19(20)25)13-9-18-6-3-2-4-7-18/h8,14,18,21,26H,2-7,9-13,15-16H2,1H3
• InChIKey: QELLVEBMSOPIRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2124193
• LogD (pH = 7.4): 0.3321776
• Log P: 1.7709733
• 摩尔折射率: 113.9438 cm^3
• 极化性: 40.181896 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.41
• LOG S: -3.9
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8