(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 538442
• 分子式: C15H23ClN2O2S
• 平均质量: 330.87332
• 单一同位素质量: 330.11687667
• SMILES: N1([C@H]2[C@@H](CN(Cc3sc(cc3)Cl)CC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H23ClN2O2S/c16-15-2-1-12(21-15)9-17-6-5-13(14(20)10-17)18-7-3-11(19)4-8-18/h1-2,11,13-14,19-20H,3-10H2/t13-,14-/m1/s1
• InChIKey: QLHPWGPHRDLUKE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(5-chloro-2-thienyl)methyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4477036
• LogD (pH = 7.4): -0.58337396
• Log P: 1.2521356
• 摩尔折射率: 85.7278 cm^3
• 极化性: 34.026726 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.46
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3