1-(2-cyclohexylethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one

• ChemBase编号: 849203
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CCCOCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOCCC1)CCC1CCCCC1
• InChI: InChI=1S/C19H34N2O3/c22-18-19(23,16-20-10-5-14-24-15-13-20)9-4-11-21(18)12-8-17-6-2-1-3-7-17/h17,23H,1-16H2
• InChIKey: JNJDEWCNMUTVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3818212
• LogD (pH = 7.4): 0.327186
• Log P: 1.6345295
• 摩尔折射率: 95.5945 cm^3
• 极化性: 37.58764 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -1.91
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5