1-(5-fluoro-2-methylbenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 594544
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2c(ccc(c2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC(CC1)c1nccn1C(C)C)C
• InChI: InChI=1S/C19H24FN3O/c1-13(2)23-11-8-21-18(23)15-6-9-22(10-7-15)19(24)17-12-16(20)5-4-14(17)3/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3
• InChIKey: DMMROBUNMRATON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methylbenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-fluoro-2-methylbenzoyl)-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-(5-fluoro-2-methylbenzoyl)-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5297856
• LogD (pH = 7.4): 3.1696522
• Log P: 3.1987176
• 摩尔折射率: 93.4432 cm^3
• 极化性: 34.917698 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.46
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3