3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 478131
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C21H26FN3O3/c1-3-19-23-9-12-24(19)11-8-20(26)25-10-4-5-16(14-25)21(27)15-6-7-18(28-2)17(22)13-15/h6-7,9,12-13,16H,3-5,8,10-11,14H2,1-2H3
• InChIKey: IVIINPZEYRZKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}(3-fluoro-4-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.354416
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2317908
• LogD (pH = 7.4): 2.0288057
• Log P: 2.225746
• 摩尔折射率: 104.1013 cm^3
• 极化性: 39.664272 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.56
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5