3-methyl-2-({2-[1-(propan-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 836270
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1(c(ncc1)C1CCN(CC1)C(C)C)Cc1ncccc1C
• Canonical SMILES: CC(N1CCC(CC1)c1nccn1Cc1ncccc1C)C
• InChI: InChI=1S/C18H26N4/c1-14(2)21-10-6-16(7-11-21)18-20-9-12-22(18)13-17-15(3)5-4-8-19-17/h4-5,8-9,12,14,16H,6-7,10-11,13H2,1-3H3
• InChIKey: XMJURXJJLYSNQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-({2-[1-(propan-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-{[2-(1-isopropylpiperidin-4-yl)imidazol-1-yl]methyl}-3-methylpyridine
• 别名: 2-{[2-(1-isopropylpiperidin-4-yl)-1H-imidazol-1-yl]methyl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6030834
• LogD (pH = 7.4): 0.7064964
• Log P: 2.5632193
• 摩尔折射率: 90.2186 cm^3
• 极化性: 34.827976 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -0.85
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4