methyl (2R,4S)-1-cyclohexanecarbonyl-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 839293
• 分子式: C14H23NO4
• 平均质量: 269.33672
• 单一同位素质量: 269.16270822
• SMILES: N1(C(=O)C2CCCCC2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C14H23NO4/c1-19-14(18)12-9-11(16)7-8-15(12)13(17)10-5-3-2-4-6-10/h10-12,16H,2-9H2,1H3/t11-,12+/m0/s1
• InChIKey: OFCVCRIGXGVRQN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-cyclohexanecarbonyl-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-cyclohexanecarbonyl-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-(cyclohexylcarbonyl)-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6844581
• LogD (pH = 7.4): 0.68445927
• Log P: 0.68445927
• 摩尔折射率: 69.7848 cm^3
• 极化性: 27.701721 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.51
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3