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

• ChemBase编号: 702444
• 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(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H19F2N5/c20-17-4-3-14(10-18(17)21)12-25-8-5-16(6-9-25)26-13-19(23-24-26)15-2-1-7-22-11-15/h1-4,7,10-11,13,16H,5-6,8-9,12H2
• InChIKey: MDZNDICHZRGPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 3-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)pyridine
• 别名: 3-{1-[1-(3,4-difluorobenzyl)-4-piperidinyl]-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): 0.7593991
• LogD (pH = 7.4): 2.4519105
• Log P: 2.8723164
• 摩尔折射率: 106.4222 cm^3
• 极化性: 36.985123 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: 4