1-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 461132
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)C
• InChI: InChI=1S/C15H28N2O2/c1-16(2)12-15(19)9-6-10-17(14(15)18)11-13-7-4-3-5-8-13/h13,19H,3-12H2,1-2H3
• InChIKey: UAHPLFAFJDBOCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4461155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7392198
• LogD (pH = 7.4): -0.11574592
• Log P: 1.4264553
• 摩尔折射率: 76.9766 cm^3
• 极化性: 30.253265 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3