(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(quinolin-8-ylmethyl)piperidin-3-ol

• ChemBase编号: 533433
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1([C@H]2[C@@H](CN(Cc3c4ncccc4ccc3)CC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc2c1nccc2
• InChI: InChI=1S/C20H27N3O2/c24-17-6-11-23(12-7-17)18-8-10-22(14-19(18)25)13-16-4-1-3-15-5-2-9-21-20(15)16/h1-5,9,17-19,24-25H,6-8,10-14H2/t18-,19-/m1/s1
• InChIKey: QZUNJYAUEWGDSW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(quinolin-8-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(quinolin-8-ylmethyl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(8-quinolinylmethyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.17788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9138324
• LogD (pH = 7.4): -1.3533598
• Log P: 0.7268683
• 摩尔折射率: 98.7945 cm^3
• 极化性: 40.054466 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.53
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3