2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 354257
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C(=O)(N1CCC(C(=O)N2CCOCC2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)C(=O)N1CCOCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C20H28FN3O3/c1-22(2)18(16-4-3-5-17(21)14-16)20(26)23-8-6-15(7-9-23)19(25)24-10-12-27-13-11-24/h3-5,14-15,18H,6-13H2,1-2H3
• InChIKey: GJKNHRVHUPTZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-[4-(4-morpholinylcarbonyl)-1-piperidinyl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58210444
• LogD (pH = 7.4): 0.74991757
• Log P: 0.8827133
• 摩尔折射率: 101.3346 cm^3
• 极化性: 38.97969 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4