1-(2-cyclohexylethyl)-3-[(cyclopropylamino)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 621220
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: C1(=O)C(CNC2CC2)(O)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CC1)CCC1CCCCC1
• InChI: InChI=1S/C17H30N2O2/c20-16-17(21,13-18-15-7-8-15)10-4-11-19(16)12-9-14-5-2-1-3-6-14/h14-15,18,21H,1-13H2
• InChIKey: FXXMELXUCYWZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-[(cyclopropylamino)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-[(cyclopropylamino)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-[(cyclopropylamino)methyl]-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1700282
• LogD (pH = 7.4): 0.28944707
• Log P: 1.8755867
• 摩尔折射率: 83.5711 cm^3
• 极化性: 33.207626 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6