1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 450530
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CCC(=O)c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C23H28FN3O2/c1-2-26(16-18-11-13-25-14-12-18)21-4-3-15-27(17-21)23(29)10-9-22(28)19-5-7-20(24)8-6-19/h5-8,11-14,21H,2-4,9-10,15-17H2,1H3
• InChIKey: IRFCKJMRWVMXOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012495
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20377472
• LogD (pH = 7.4): 1.9362857
• Log P: 2.4866853
• 摩尔折射率: 111.6207 cm^3
• 极化性: 42.831005 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.46
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7