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

• ChemBase编号: 696367
• 分子式: C19H19F2N5
• 平均质量: 355.3844664
• 单一同位素质量: 355.16085207
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(Cc2c(c(F)ccc2)F)CC1
• Canonical SMILES: Fc1c(cccc1F)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H19F2N5/c20-17-5-1-3-15(19(17)21)12-25-9-6-16(7-10-25)26-13-18(23-24-26)14-4-2-8-22-11-14/h1-5,8,11,13,16H,6-7,9-10,12H2
• InChIKey: DGZGFXVCZRETHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 3-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)pyridine
• 别名: 3-{1-[1-(2,3-difluorobenzyl)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): 0.92985874
• LogD (pH = 7.4): 2.553365
• Log P: 2.8723164
• 摩尔折射率: 106.4222 cm^3
• 极化性: 36.984978 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: 2.31
• LOG S: -2.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6