(3R,4R)-1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 615657
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: n1(c2c(c3c1cccc3)cc(CN1C[C@H]([C@H](N3CCC(CC3)O)CC1)O)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C25H33N3O2/c1-2-28-22-6-4-3-5-20(22)21-15-18(7-8-23(21)28)16-26-12-11-24(25(30)17-26)27-13-9-19(29)10-14-27/h3-8,15,19,24-25,29-30H,2,9-14,16-17H2,1H3/t24-,25-/m1/s1
• InChIKey: DLSYXSHIODEQJW-JWQCQUIFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(9-ethylcarbazol-3-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(9-ethyl-9H-carbazol-3-yl)methyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4056947
• LogD (pH = 7.4): 0.14971831
• Log P: 2.2673376
• 摩尔折射率: 121.9327 cm^3
• 极化性: 49.812935 Å^3
• 极化表面积: 51.87 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: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.43
• 极化表面积: 51.87 Å^2
• 可自由旋转的化学键: 3