1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 385224
• 分子式: C14H21NO3S
• 平均质量: 283.38644
• 单一同位素质量: 283.12421454
• SMILES: N1(C(=O)CCCc2sccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCCc1cccs1
• InChI: InChI=1S/C14H21NO3S/c1-14(18)7-8-15(10-12(14)16)13(17)6-2-4-11-5-3-9-19-11/h3,5,9,12,16,18H,2,4,6-8,10H2,1H3/t12-,14+/m0/s1
• InChIKey: NMJBYXJWIOQZJT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (3S*,4R*)-4-methyl-1-[4-(2-thienyl)butanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.96176374
• LogD (pH = 7.4): 0.96176356
• Log P: 0.9617639
• 摩尔折射率: 74.6867 cm^3
• 极化性: 29.151556 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.41
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4