(3S,4S)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 778398
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(c1ncn(c1)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)c1ncn(c1)C
• InChI: InChI=1S/C19H21N3O3S/c1-21-12-19(20-13-21)26(24,25)22-9-8-17(18(23)11-22)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,12-13,17-18,23H,8-9,11H2,1H3/t17-,18+/m0/s1
• InChIKey: OGLBYPLMINUTIA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1-methylimidazol-4-ylsulfonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.430132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9892694
• LogD (pH = 7.4): 1.989999
• Log P: 1.9900084
• 摩尔折射率: 100.6946 cm^3
• 极化性: 40.378563 Å^3
• 极化表面积: 75.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.69
• 极化表面积: 75.43 Å^2