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

• ChemBase编号: 504212
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1([C@H]2[C@@H](CN(Cc3c4c(ccc3)cccc4)CC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H28N2O2/c24-18-8-12-23(13-9-18)20-10-11-22(15-21(20)25)14-17-6-3-5-16-4-1-2-7-19(16)17/h1-7,18,20-21,24-25H,8-15H2/t20-,21-/m1/s1
• InChIKey: MFHPLLVTWUJCFY-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3639843
• LogD (pH = 7.4): -0.74195623
• Log P: 1.5586904
• 摩尔折射率: 101.3234 cm^3
• 极化性: 40.97012 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: 1.72
• LOG S: -1.59
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3