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

• ChemBase编号: 581605
• 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(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)C(=O)N1CCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C20H28FN3O2/c1-22(2)18(16-6-5-7-17(21)14-16)20(26)24-12-8-15(9-13-24)19(25)23-10-3-4-11-23/h5-7,14-15,18H,3-4,8-13H2,1-2H3
• InChIKey: NTTDUYCMDRFGLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.042193413
• LogD (pH = 7.4): 1.3742155
• Log P: 1.5070113
• 摩尔折射率: 99.8011 cm^3
• 极化性: 38.261246 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• 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