(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(3-phenylpropyl)piperidin-3-ol

• ChemBase编号: 365953
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1([C@H]2[C@@H](CN(CC2)CCCc2ccccc2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)CCCc1ccccc1
• InChI: InChI=1S/C19H30N2O2/c22-17-8-13-21(14-9-17)18-10-12-20(15-19(18)23)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-19,22-23H,4,7-15H2/t18-,19-/m1/s1
• InChIKey: HKQMSKIJSUEXDP-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 14.178521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6254296
• LogD (pH = 7.4): -0.9908478
• Log P: 1.3024435
• 摩尔折射率: 94.2292 cm^3
• 极化性: 37.033657 Å^3

Provided by Chembridge

• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.78