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

• ChemBase编号: 666003
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC(CC1)Cn1ccnc1C)C
• InChI: InChI=1S/C20H27FN4O/c1-15-22-10-13-25(15)14-16-8-11-24(12-9-16)20(26)19(23(2)3)17-6-4-5-7-18(17)21/h4-7,10,13,16,19H,8-9,11-12,14H2,1-3H3
• InChIKey: TZBOVEWICWQSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}ethanone
• 别名: (1-(2-fluorophenyl)-2-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-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): 0.0014040854
• LogD (pH = 7.4): 1.6081612
• Log P: 1.8864477
• 摩尔折射率: 100.8938 cm^3
• 极化性: 38.49475 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5