1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 442362
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC(OCc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H23FN2O3/c22-18-7-5-17(6-8-18)20(25)9-10-21(26)24-12-2-4-19(14-24)27-15-16-3-1-11-23-13-16/h1,3,5-8,11,13,19H,2,4,9-10,12,14-15H2
• InChIKey: CWZBTMYCMBLSMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-oxo-4-[3-(3-pyridinylmethoxy)-1-piperidinyl]-1-butanone

理论计算性质

JChem

• Acid pKa: 15.009099
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.004109
• LogD (pH = 7.4): 2.063432
• Log P: 2.0642571
• 摩尔折射率: 99.8965 cm^3
• 极化性: 38.3359 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.42
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7