(3S,4R)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 791882
• 分子式: C18H21NO2S2
• 平均质量: 347.49484
• 单一同位素质量: 347.10137092
• SMILES: c1([C@H]2[C@@H](CN(Cc3scc(C#CCO)c3)CC2)O)c(ccs1)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H21NO2S2/c1-13-5-8-22-18(13)16-4-6-19(11-17(16)21)10-15-9-14(12-23-15)3-2-7-20/h5,8-9,12,16-17,20-21H,4,6-7,10-11H2,1H3/t16-,17-/m1/s1
• InChIKey: GODVMQAGVIOUMM-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5025866
• LogD (pH = 7.4): 2.2734005
• Log P: 3.2345603
• 摩尔折射率: 93.9948 cm^3
• 极化性: 36.414158 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.46
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5