(3S,4S)-1-[(dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 555892
• 分子式: C20H22N2O3S2
• 平均质量: 402.53028
• 单一同位素质量: 402.10718457
• SMILES: S(=O)(=O)(c1sc(nc1C)C)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)S(=O)(=O)c1sc(nc1C)C
• InChI: InChI=1S/C20H22N2O3S2/c1-13-20(26-14(2)21-13)27(24,25)22-10-9-18(19(23)12-22)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,18-19,23H,9-10,12H2,1-2H3/t18-,19+/m0/s1
• InChIKey: GCCZXJWZHFFTCQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(dimethyl-1,3-thiazol-5-ylsulfonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.430169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3695643
• LogD (pH = 7.4): 2.3695683
• Log P: 2.3695683
• 摩尔折射率: 105.9301 cm^3
• 极化性: 43.115368 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.93
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2