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

• ChemBase编号: 664510
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H30N2O3/c27-20-11-14-25(15-12-20)21-13-16-26(17-22(21)28)24(29)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20-23,27-28H,11-17H2/t21-,22-/m1/s1
• InChIKey: ICODONPKNRRTTL-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.161192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4061823
• LogD (pH = 7.4): 0.31335798
• Log P: 1.5827649
• 摩尔折射率: 113.9232 cm^3
• 极化性: 44.53469 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: 2.32
• LOG S: -2.9
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4