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

• ChemBase编号: 669147
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(C1CCCCC1)C)O
• Canonical SMILES: CN(C1CCCCC1)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C18H32N2O2/c1-19(16-9-3-2-4-10-16)14-18(22)11-6-12-20(17(18)21)13-15-7-5-8-15/h15-16,22H,2-14H2,1H3
• InChIKey: ZYKCRZBDZKMWOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.472522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1279316
• LogD (pH = 7.4): -0.2605083
• Log P: 2.3365884
• 摩尔折射率: 88.7888 cm^3
• 极化性: 35.0488 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -2.3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5