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

• ChemBase编号: 729304
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)C(=O)N1CCCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H28FN3O2/c1-22(2)18(15-5-7-17(21)8-6-15)20(26)24-13-9-16(10-14-24)19(25)23-11-3-4-12-23/h5-8,16,18H,3-4,9-14H2,1-2H3
• InChIKey: SBZLRFPDHIPFIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethanamine

理论计算性质

JChem

• Log P: 1.5070113
• 摩尔折射率: 99.8011 cm^3
• 极化性: 38.261265 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06027549
• LogD (pH = 7.4): 1.3434482

Provided by Chembridge

• Log P: 2.26
• LOG S: -3.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0