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

• ChemBase编号: 716561
• 分子式: C19H27FN6
• 平均质量: 358.4562832
• 单一同位素质量: 358.22812311
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2ncccc2F)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncccc1F)CN1CCCCC1
• InChI: InChI=1S/C19H27FN6/c1-24-17(14-25-10-3-2-4-11-25)22-23-18(24)15-7-6-12-26(13-15)19-16(20)8-5-9-21-19/h5,8-9,15H,2-4,6-7,10-14H2,1H3
• InChIKey: KDCSWKZGSORPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-fluoro-2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-2-{3-[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): 0.6792452
• LogD (pH = 7.4): 2.0266266
• Log P: 2.1591349
• 摩尔折射率: 103.0219 cm^3
• 极化性: 37.779285 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: 2.39
• LOG S: -2.85
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4