1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 336923
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCCn3ncnc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCCn1cncn1
• InChI: InChI=1S/C16H22N4O2S/c1-12-5-8-23-16(12)13-4-7-19(9-14(13)21)15(22)3-2-6-20-11-17-10-18-20/h5,8,10-11,13-14,21H,2-4,6-7,9H2,1H3/t13-,14-/m1/s1
• InChIKey: HAXLADBHKBJXAW-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0589498
• LogD (pH = 7.4): 1.059192
• Log P: 1.059195
• 摩尔折射率: 101.3465 cm^3
• 极化性: 33.982094 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.6
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5