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

• ChemBase编号: 386485
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(nnn(c1)CC1CCN(CC1)CCCCC)c1ncccc1
• Canonical SMILES: CCCCCN1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H27N5/c1-2-3-6-11-22-12-8-16(9-13-22)14-23-15-18(20-21-23)17-7-4-5-10-19-17/h4-5,7,10,15-16H,2-3,6,8-9,11-14H2,1H3
• InChIKey: QHNWDOUVPOGDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-{1-[(1-pentylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-{1-[(1-pentylpiperidin-4-yl)methyl]-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): 0.045135926
• LogD (pH = 7.4): 1.1420314
• Log P: 3.477358
• 摩尔折射率: 104.2974 cm^3
• 极化性: 37.33031 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.25
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7