(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 465378
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c26-19-8-13-24(14-9-19)20-10-15-25(16-21(20)27)22(28)17-4-6-18(7-5-17)23-11-2-1-3-12-23/h4-7,19-21,26-27H,1-3,8-16H2/t20-,21-/m1/s1
• InChIKey: RMQHKDXEUKMORR-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.12714
• LogD (pH = 7.4): -0.39777666
• Log P: 0.8842193
• 摩尔折射率: 111.7729 cm^3
• 极化性: 42.504704 Å^3
• 极化表面积: 67.25 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: 1.04
• LOG S: -3.6
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 3