3-(3,4-difluorophenyl)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 644153
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: C(=O)(N1CCCCC1)CN1CCN(C(=O)CCc2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCCC1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H27F2N3O2/c21-17-6-4-16(14-18(17)22)5-7-19(26)25-12-10-23(11-13-25)15-20(27)24-8-2-1-3-9-24/h4,6,14H,1-3,5,7-13,15H2
• InChIKey: JJAATVLJWVVZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,4-difluorophenyl)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(3,4-difluorophenyl)propanoyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3187382
• LogD (pH = 7.4): 1.786397
• Log P: 1.7972547
• 摩尔折射率: 99.9073 cm^3
• 极化性: 37.979275 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.85
• LOG S: -4.4
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5