1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one

• ChemBase编号: 532764
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CC(C)(C)C)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H32FN3O2/c1-21(2,3)14-20(27)25-9-8-18(19(26)15-25)24-12-10-23(11-13-24)17-7-5-4-6-16(17)22/h4-7,18-19,26H,8-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: BVAICSYYWNEJIF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one
• 别名: (3R*,4R*)-1-(3,3-dimethylbutanoyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54070187
• LogD (pH = 7.4): 2.0999517
• Log P: 2.3666878
• 摩尔折射率: 105.8241 cm^3
• 极化性: 40.652668 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.47
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4