4-(1-butyl-1H-imidazol-2-yl)-1-(5-fluoro-2-methylbenzoyl)piperidine

• ChemBase编号: 790785
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: C(=O)(c1c(ccc(c1)F)C)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C20H26FN3O/c1-3-4-10-23-13-9-22-19(23)16-7-11-24(12-8-16)20(25)18-14-17(21)6-5-15(18)2/h5-6,9,13-14,16H,3-4,7-8,10-12H2,1-2H3
• InChIKey: LKNHSNWIROMOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-butyl-1H-imidazol-2-yl)-1-(5-fluoro-2-methylbenzoyl)piperidine
• IUPAC传统名: 4-(1-butylimidazol-2-yl)-1-(5-fluoro-2-methylbenzoyl)piperidine
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-1-(5-fluoro-2-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0678003
• LogD (pH = 7.4): 3.7185743
• Log P: 3.7492335
• 摩尔折射率: 98.1494 cm^3
• 极化性: 36.755524 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5