(3S,4R)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 636320
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: c1([C@H]2[C@@H](CN(Cc3oc(cc3)CO)CC2)O)c(ccs1)C
• Canonical SMILES: OCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C16H21NO3S/c1-11-5-7-21-16(11)14-4-6-17(9-15(14)19)8-12-2-3-13(10-18)20-12/h2-3,5,7,14-15,18-19H,4,6,8-10H2,1H3/t14-,15-/m1/s1
• InChIKey: SKWITQGAYQZHFF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.633735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56861025
• LogD (pH = 7.4): 1.1858581
• Log P: 1.8280827
• 摩尔折射率: 83.7414 cm^3
• 极化性: 32.056698 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -1.89
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4