3-fluoro-4-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

• ChemBase编号: 716602
• 分子式: C19H27FN6
• 平均质量: 358.4562832
• 单一同位素质量: 358.22812311
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ccncc1F)CN1CCCCC1
• InChI: InChI=1S/C19H27FN6/c1-24-18(14-25-9-3-2-4-10-25)22-23-19(24)15-6-11-26(12-7-15)17-5-8-21-13-16(17)20/h5,8,13,15H,2-4,6-7,9-12,14H2,1H3
• InChIKey: MOCJCCDSXHETOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.73987573
• LogD (pH = 7.4): 1.2399181
• Log P: 1.4087698
• 摩尔折射率: 102.8624 cm^3
• 极化性: 37.77526 Å^3
• 极化表面积: 50.08 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: 2.29
• LOG S: -2.76
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4