4-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methylpyridine

• ChemBase编号: 684226
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(n(ccn1)CCCC)C1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H26N4/c1-3-4-10-22-13-9-20-18(22)16-6-11-21(12-7-16)17-5-8-19-15(2)14-17/h5,8-9,13-14,16H,3-4,6-7,10-12H2,1-2H3
• InChIKey: ZBYZDFSQOFZNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methylpyridine
• IUPAC传统名: 4-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-methylpyridine
• 别名: 4-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41373354
• LogD (pH = 7.4): 1.4241978
• Log P: 2.8168595
• 摩尔折射率: 90.8832 cm^3
• 极化性: 34.429764 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.91
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5