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

• ChemBase编号: 393022
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1([C@H]2[C@@H](CN(Cc3cnc(nc3)c3occc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H21N3O2S/c1-13-5-8-25-18(13)15-4-6-22(12-16(15)23)11-14-9-20-19(21-10-14)17-3-2-7-24-17/h2-3,5,7-10,15-16,23H,4,6,11-12H2,1H3/t15-,16-/m1/s1
• InChIKey: JPDWBOLVAFUXDA-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.778251
• LogD (pH = 7.4): 2.5200138
• Log P: 3.0784304
• 摩尔折射率: 109.1234 cm^3
• 极化性: 38.08148 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.0
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4