(3S,4R)-4-methyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperidine-3,4-diol

• ChemBase编号: 761280
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)c2ccc(CSc3ncccc3)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C19H22N2O3S/c1-19(24)9-11-21(12-16(19)22)18(23)15-7-5-14(6-8-15)13-25-17-4-2-3-10-20-17/h2-8,10,16,22,24H,9,11-13H2,1H3/t16-,19+/m0/s1
• InChIKey: CUKJHVSKBRWIJJ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-{4-[(pyridin-2-ylthio)methyl]benzoyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8020504
• LogD (pH = 7.4): 1.8052361
• Log P: 1.8052772
• 摩尔折射率: 99.9667 cm^3
• 极化性: 38.318016 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.15
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4