4-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one

• ChemBase编号: 595378
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CN2CC(=O)NCC2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c20-17-7-5-15(6-8-17)3-4-16-2-1-10-23(12-16)19(25)14-22-11-9-21-18(24)13-22/h5-8,16H,1-4,9-14H2,(H,21,24)
• InChIKey: FTMAACVIXFPVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one
• IUPAC传统名: 4-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one
• 别名: 4-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3059504
• LogD (pH = 7.4): 1.4112145
• Log P: 1.4127363
• 摩尔折射率: 94.6498 cm^3
• 极化性: 36.35538 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5