1-{3-[benzyl(methyl)amino]piperidin-1-yl}-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 517231
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCC(=O)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C23H27FN2O2/c1-25(16-18-6-3-2-4-7-18)21-8-5-15-26(17-21)23(28)14-13-22(27)19-9-11-20(24)12-10-19/h2-4,6-7,9-12,21H,5,8,13-17H2,1H3
• InChIKey: HSPMUUOMYIOBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-{3-[benzyl(methyl)amino]-1-piperidinyl}-1-(4-fluorophenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.012496
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84556043
• LogD (pH = 7.4): 2.6133232
• Log P: 3.3475497
• 摩尔折射率: 109.029 cm^3
• 极化性: 41.883945 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -2.87
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7