2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 350000
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)CCn1ccnc1C)c1cccc(c1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-16-23-10-14-25(16)11-7-17-8-12-26(13-9-17)21(27)20(24(2)3)18-5-4-6-19(22)15-18/h4-6,10,14-15,17,20H,7-9,11-13H2,1-3H3
• InChIKey: HAGCEOLYAVWGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: (1-(3-fluorophenyl)-2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2246678
• LogD (pH = 7.4): 1.8751899
• Log P: 2.2530625
• 摩尔折射率: 105.5718 cm^3
• 极化性: 40.33376 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6