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

• ChemBase编号: 534495
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: C1(=O)C(O)(CNCCc2c([nH]nc2C)C)CCCN1CCC1CCCCC1
• Canonical SMILES: Cc1[nH]nc(c1CCNCC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C21H36N4O2/c1-16-19(17(2)24-23-16)9-12-22-15-21(27)11-6-13-25(20(21)26)14-10-18-7-4-3-5-8-18/h18,22,27H,3-15H2,1-2H3,(H,23,24)
• InChIKey: NQEGNMWDBSAQLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4541235
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.98678726
• LogD (pH = 7.4): 0.47803771
• Log P: 2.0582721
• 摩尔折射率: 109.1561 cm^3
• 极化性: 41.945534 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8