2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 495292
• 分子式: C20H31FN4O2
• 平均质量: 378.4841432
• 单一同位素质量: 378.24310447
• SMILES: C(=O)(N1CCN(CC1)CCN1CCOCC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1CCN(CC1)CCN1CCOCC1)N(C)C
• InChI: InChI=1S/C20H31FN4O2/c1-22(2)19(17-4-3-5-18(21)16-17)20(26)25-10-8-23(9-11-25)6-7-24-12-14-27-15-13-24/h3-5,16,19H,6-15H2,1-2H3
• InChIKey: MTAPEUBLCAZUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}ethanone
• 别名: (1-(3-fluorophenyl)-2-{4-[2-(4-morpholinyl)ethyl]-1-piperazinyl}-2-oxoethyl)dimethylamine

理论计算性质

Provided by Chembridge

• Log P: 1.47
• LOG S: -3.21
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 105.4063 cm^3
• 极化性: 40.788742 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2910378
• LogD (pH = 7.4): 0.5850014
• Log P: 1.0349573