2-methyl-6-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 420348
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H24N4/c1-14-4-3-5-17(19-14)13-20-9-6-16(7-10-20)12-21-11-8-18-15(21)2/h3-5,8,11,16H,6-7,9-10,12-13H2,1-2H3
• InChIKey: NKIRCAVETPLLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)pyridine
• 别名: 2-methyl-6-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7843647
• LogD (pH = 7.4): 0.6074424
• Log P: 1.4085662
• 摩尔折射率: 85.1443 cm^3
• 极化性: 32.98147 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: 1.14
• LOG S: 0.06
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4