(3S,4R)-1-[(3-fluoropyridin-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 839450
• 分子式: C16H19FN2OS
• 平均质量: 306.3982632
• 单一同位素质量: 306.12021246
• SMILES: c1([C@H]2[C@@H](CN(Cc3c(F)cncc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccncc1F
• InChI: InChI=1S/C16H19FN2OS/c1-11-4-7-21-16(11)13-3-6-19(10-15(13)20)9-12-2-5-18-8-14(12)17/h2,4-5,7-8,13,15,20H,3,6,9-10H2,1H3/t13-,15-/m1/s1
• InChIKey: VNHSUFKTSLKIJL-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-fluoropyridin-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(3-fluoropyridin-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(3-fluoropyridin-4-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7141235
• LogD (pH = 7.4): 2.2734332
• Log P: 2.540214
• 摩尔折射率: 82.7166 cm^3
• 极化性: 31.49197 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 2.3
• LOG S: -2.39
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3