3-(5-fluoro-2-methoxybenzoyl)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine

• ChemBase编号: 579306
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(C(=O)C2CN(CCn3ncnc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)CCn1cncn1)F
• InChI: InChI=1S/C17H21FN4O2/c1-24-16-5-4-14(18)9-15(16)17(23)13-3-2-6-21(10-13)7-8-22-12-19-11-20-22/h4-5,9,11-13H,2-3,6-8,10H2,1H3
• InChIKey: RKJSETMIYFMSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidine
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
• 别名: (5-fluoro-2-methoxyphenyl){1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.767276
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2817621
• LogD (pH = 7.4): 1.3522065
• Log P: 1.7015185
• 摩尔折射率: 100.8792 cm^3
• 极化性: 33.57384 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.21
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6