(3S,4S)-4-methyl-1-[(5-phenylthiophen-2-yl)methyl]piperidine-3,4-diol

• ChemBase编号: 687586
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: s1c(ccc1CN1C[C@@H]([C@](CC1)(O)C)O)c1ccccc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C17H21NO2S/c1-17(20)9-10-18(12-16(17)19)11-14-7-8-15(21-14)13-5-3-2-4-6-13/h2-8,16,19-20H,9-12H2,1H3/t16-,17-/m0/s1
• InChIKey: KIFSSARXIFCQFM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[(5-phenylthiophen-2-yl)methyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[(5-phenylthiophen-2-yl)methyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[(5-phenyl-2-thienyl)methyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.57651776
• LogD (pH = 7.4): 1.1539253
• Log P: 2.379797
• 摩尔折射率: 85.8705 cm^3
• 极化性: 34.867332 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.54
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3