methyl (2R,4S)-4-hydroxy-1-{[5-(pyridin-2-yl)thiophen-2-yl]sulfonyl}piperidine-2-carboxylate

• ChemBase编号: 452981
• 分子式: C16H18N2O5S2
• 平均质量: 382.45452
• 单一同位素质量: 382.06571369
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)c1sc(cc1)c1ncccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C16H18N2O5S2/c1-23-16(20)13-10-11(19)7-9-18(13)25(21,22)15-6-5-14(24-15)12-4-2-3-8-17-12/h2-6,8,11,13,19H,7,9-10H2,1H3/t11-,13+/m0/s1
• InChIKey: CKZNAKPUPSUZOP-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[5-(pyridin-2-yl)thiophen-2-yl]sulfonyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[5-(pyridin-2-yl)thiophen-2-ylsulfonyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(5-pyridin-2-yl-2-thienyl)sulfonyl]piperidine-2-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.14298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93750066
• LogD (pH = 7.4): 0.9390494
• Log P: 0.9390692
• 摩尔折射率: 90.9897 cm^3
• 极化性: 37.965385 Å^3
• 极化表面积: 96.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.83
• 极化表面积: 96.8 Å^2