1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 335508
• 分子式: C19H34N2O2
• 平均质量: 322.48546
• 单一同位素质量: 322.26202834
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCC(CC1)C)O
• Canonical SMILES: CC1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C19H34N2O2/c1-16-8-12-20(13-9-16)15-19(23)10-5-11-21(18(19)22)14-17-6-3-2-4-7-17/h16-17,23H,2-15H2,1H3
• InChIKey: CGCINTWJQUXFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methyl-1-piperidinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.453441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84060913
• LogD (pH = 7.4): 0.37927198
• Log P: 2.5638404
• 摩尔折射率: 93.6672 cm^3
• 极化性: 36.8905 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: 4.09
• LOG S: -2.78
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4