2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 749021
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)c1ccncc1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN4O/c1-22(2)18(15-3-5-16(20)6-4-15)19(25)24-13-11-23(12-14-24)17-7-9-21-10-8-17/h3-10,18H,11-14H2,1-2H3
• InChIKey: SXGPUBGAFAROBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(4-pyridinyl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• 极化性: 36.549362 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64189124
• LogD (pH = 7.4): 0.9100969
• Log P: 1.908261
• 摩尔折射率: 96.6543 cm^3

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.43