1-(2-fluoro-4-methylbenzoyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 533866
• 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)C1CN(C(=O)c2c(cc(cc2)C)F)CCC1
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H24FN3O/c1-13(2)23-10-8-21-18(23)15-5-4-9-22(12-15)19(24)16-7-6-14(3)11-17(16)20/h6-8,10-11,13,15H,4-5,9,12H2,1-3H3
• InChIKey: IHYKDOULAGOTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methylbenzoyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2-fluoro-4-methylbenzoyl)-3-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-(2-fluoro-4-methylbenzoyl)-3-(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): 2.6995451
• LogD (pH = 7.4): 3.3272145
• Log P: 3.354625
• 摩尔折射率: 93.2892 cm^3
• 极化性: 34.918377 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: 1.59
• LOG S: -2.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3