1-(4-fluoro-3-methylbenzoyl)-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 494061
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1n(cc(n1)COC)C1CCN(C(=O)c2cc(c(cc2)F)C)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H21FN4O2/c1-12-9-13(3-4-16(12)18)17(23)21-7-5-15(6-8-21)22-10-14(11-24-2)19-20-22/h3-4,9-10,15H,5-8,11H2,1-2H3
• InChIKey: YBQSEOUDMOLKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methylbenzoyl)-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(4-fluoro-3-methylbenzoyl)-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(4-fluoro-3-methylbenzoyl)-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7414757
• LogD (pH = 7.4): 1.7414769
• Log P: 1.7414769
• 摩尔折射率: 100.0137 cm^3
• 极化性: 33.028706 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.0
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4