(3S,4R)-4-methyl-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 820547
• 分子式: C16H19NO3S
• 平均质量: 305.39196
• 单一同位素质量: 305.10856447
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H19NO3S/c1-10-11-5-3-4-6-12(11)21-14(10)15(19)17-8-7-16(2,20)13(18)9-17/h3-6,13,18,20H,7-9H2,1-2H3/t13-,16+/m0/s1
• InChIKey: WAZCGXFXDAMUGT-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[(3-methyl-1-benzothien-2-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7014654
• LogD (pH = 7.4): 1.701465
• Log P: 1.7014654
• 摩尔折射率: 82.5548 cm^3
• 极化性: 32.663 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.45
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1