(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2-methoxyquinolin-3-yl)methyl]piperidin-3-ol

• ChemBase编号: 761645
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: COc1nc2ccccc2cc1CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C21H29N3O3/c1-27-21-16(12-15-4-2-3-5-18(15)22-21)13-23-9-8-19(20(26)14-23)24-10-6-17(25)7-11-24/h2-5,12,17,19-20,25-26H,6-11,13-14H2,1H3/t19-,20-/m1/s1
• InChIKey: ZEPYSPKFRSTFEP-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2-methoxyquinolin-3-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2-methoxyquinolin-3-yl)methyl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(2-methoxy-3-quinolinyl)methyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7866209
• LogD (pH = 7.4): -0.7124561
• Log P: 1.1636546
• 摩尔折射率: 105.5712 cm^3
• 极化性: 42.55621 Å^3
• 极化表面积: 69.06 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: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.09
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 3