1-(2-cyclohexylethyl)-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 615143
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c([nH]nc1C)C)CNCC1(C(=O)N(CCC2CCCCC2)CCC1)O
• Canonical SMILES: Cc1[nH]nc(c1CNCC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-15-18(16(2)23-22-15)13-21-14-20(26)10-6-11-24(19(20)25)12-9-17-7-4-3-5-8-17/h17,21,26H,3-14H2,1-2H3,(H,22,23)
• InChIKey: UBJZXOZKKVNRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.91933155
• LogD (pH = 7.4): 0.79375595
• Log P: 1.7696109
• 摩尔折射率: 104.4011 cm^3
• 极化性: 40.179974 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 2.77
• LOG S: -4.21
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7