methyl (2R,4S)-1-[2-(2-chloro-5-methylphenoxy)-2-methylpropanoyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 720260
• 分子式: C18H24ClNO5
• 平均质量: 369.83986
• 单一同位素质量: 369.13430055
• SMILES: N1(C(=O)C(Oc2c(ccc(c2)C)Cl)(C)C)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)C(Oc1cc(C)ccc1Cl)(C)C
• InChI: InChI=1S/C18H24ClNO5/c1-11-5-6-13(19)15(9-11)25-18(2,3)17(23)20-8-7-12(21)10-14(20)16(22)24-4/h5-6,9,12,14,21H,7-8,10H2,1-4H3/t12-,14+/m0/s1
• InChIKey: AMFKOLUDRRWQGC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[2-(2-chloro-5-methylphenoxy)-2-methylpropanoyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[2-(2-chloro-5-methylphenoxy)-2-methylpropanoyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[2-(2-chloro-5-methylphenoxy)-2-methylpropanoyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2068567
• LogD (pH = 7.4): 2.2068567
• Log P: 2.2068567
• 摩尔折射率: 93.5979 cm^3
• 极化性: 36.854794 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.86
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5