(3R,4R)-4-(azepan-1-yl)-1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 782350
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)C1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H34FN3O/c23-18-5-7-19(8-6-18)24-14-9-20(10-15-24)26-16-11-21(22(27)17-26)25-12-3-1-2-4-13-25/h5-8,20-22,27H,1-4,9-17H2/t21-,22-/m1/s1
• InChIKey: MOKKHQNVABDAIO-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1'-(4-fluorophenyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.224345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4090695
• LogD (pH = 7.4): -0.12775116
• Log P: 2.8822439
• 摩尔折射率: 109.4453 cm^3
• 极化性: 42.068905 Å^3
• 极化表面积: 29.95 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.42
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3