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

• ChemBase编号: 865285
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)C(c2ccc(cc2)F)N(C)C)CC1
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)c1nccn1C(C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-15(2)26-14-11-23-20(26)17-9-12-25(13-10-17)21(27)19(24(3)4)16-5-7-18(22)8-6-16/h5-8,11,14-15,17,19H,9-10,12-13H2,1-4H3
• InChIKey: NAWYQNCDHSXPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-2-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4228314
• LogD (pH = 7.4): 2.4664211
• Log P: 2.6590495
• 摩尔折射率: 105.5184 cm^3
• 极化性: 40.408592 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: 2.84
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5