(3S,4S)-4-(4-fluorophenyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-ol

• ChemBase编号: 452819
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H21FN4O2S/c1-23-12-21-22-19(23)27-18-7-6-15(26-18)10-24-9-8-16(17(25)11-24)13-2-4-14(20)5-3-13/h2-7,12,16-17,25H,8-11H2,1H3/t16-,17+/m0/s1
• InChIKey: FNICWFUCOASJCB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperidin-3-ol

理论计算性质

JChem

• LogD (pH = 5.5): 0.33147138
• LogD (pH = 7.4): 2.0326452
• Log P: 2.4988754
• 摩尔折射率: 104.7565 cm^3
• 极化性: 39.233772 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.4761305
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.03
• LOG S: -2.75
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1