2-{5-[(2-fluorophenyl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 672655
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)Cc1c(F)cccc1)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cc1ccccc1F)c1ccccn1
• InChI: InChI=1S/C21H24FN5/c1-26-12-9-16(10-13-26)14-19-24-21(15-17-6-2-3-7-18(17)22)27(25-19)20-8-4-5-11-23-20/h2-8,11,16H,9-10,12-15H2,1H3
• InChIKey: LPQLFCIIRLRJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-fluorophenyl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[(2-fluorophenyl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{5-(2-fluorobenzyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7909438
• LogD (pH = 7.4): 2.4777045
• Log P: 4.006125
• 摩尔折射率: 106.0552 cm^3
• 极化性: 39.571014 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.45
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5