1-(cyclobutylmethyl)-3-{[(cyclohexylmethyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 670902
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1CCCCC1)CC1CCC1
• InChI: InChI=1S/C18H32N2O2/c21-17-18(22,14-19-12-15-6-2-1-3-7-15)10-5-11-20(17)13-16-8-4-9-16/h15-16,19,22H,1-14H2
• InChIKey: FUHAOARZTMDRAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.465911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.931006
• LogD (pH = 7.4): -0.01347327
• Log P: 2.2685533
• 摩尔折射率: 88.2249 cm^3
• 极化性: 35.0488 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: 3.6
• LOG S: -3.56
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6