(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 726459
• 分子式: C19H32N2O2S
• 平均质量: 352.53458
• 单一同位素质量: 352.21844927
• SMILES: N1([C@H]2[C@@H](CN(Cc3sc(cc3)CC(C)C)CC2)O)CCC(CC1)O
• Canonical SMILES: CC(Cc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)C
• InChI: InChI=1S/C19H32N2O2S/c1-14(2)11-16-3-4-17(24-16)12-20-8-7-18(19(23)13-20)21-9-5-15(22)6-10-21/h3-4,14-15,18-19,22-23H,5-13H2,1-2H3/t18-,19-/m1/s1
• InChIKey: OIEMTOIGRXHDIE-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.17783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2401438
• LogD (pH = 7.4): 0.27897972
• Log P: 2.3041122
• 摩尔折射率: 100.493 cm^3
• 极化性: 39.353935 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 2.28
• LOG S: -2.08
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4