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

• ChemBase编号: 648160
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H20FN5/c20-17-5-1-3-15(11-17)13-24-9-6-18(7-10-24)25-14-19(22-23-25)16-4-2-8-21-12-16/h1-5,8,11-12,14,18H,6-7,9-10,13H2
• InChIKey: ZGMBBDJWSBRMQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04754592
• LogD (pH = 7.4): 1.8351438
• Log P: 2.7296145
• 摩尔折射率: 106.2058 cm^3
• 极化性: 37.326553 Å^3
• 极化表面积: 46.84 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: 2.23
• LOG S: -2.56
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5