methyl (2R,4S)-1-[(2-chlorophenyl)methanesulfonyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 463793
• 分子式: C14H18ClNO5S
• 平均质量: 347.81442
• 单一同位素质量: 347.05942136
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C14H18ClNO5S/c1-21-14(18)13-8-11(17)6-7-16(13)22(19,20)9-10-4-2-3-5-12(10)15/h2-5,11,13,17H,6-9H2,1H3/t11-,13+/m0/s1
• InChIKey: GMWSIPBSYAPVMJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[(2-chlorophenyl)methanesulfonyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[(2-chlorophenyl)methanesulfonyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(2-chlorobenzyl)sulfonyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.143016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54670286
• LogD (pH = 7.4): 0.54670286
• Log P: 0.54670286
• 摩尔折射率: 81.7248 cm^3
• 极化性: 33.03419 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.78
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4