3-(2-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 515646
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C19H27ClN2O3/c20-16-4-2-1-3-14(16)5-6-19(25)22-12-9-17(18(24)13-22)21-10-7-15(23)8-11-21/h1-4,15,17-18,23-24H,5-13H2/t17-,18-/m1/s1
• InChIKey: ZOMWHISVIFRKSH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: (3'R*,4'R*)-1'-[3-(2-chlorophenyl)propanoyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.161234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0343595
• LogD (pH = 7.4): -0.31481928
• Log P: 0.954588
• 摩尔折射率: 98.6595 cm^3
• 极化性: 38.668015 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.51
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4