[(4-methyl-1H-imidazol-5-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 516503
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: c1(c(nc[nH]1)C)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1[nH]cnc1C)Cc1cccnc1
• InChI: InChI=1S/C25H33N5/c1-20-6-3-4-8-24(20)17-29-12-9-22(10-13-29)15-30(16-23-7-5-11-26-14-23)18-25-21(2)27-19-28-25/h3-8,11,14,19,22H,9-10,12-13,15-18H2,1-2H3,(H,27,28)
• InChIKey: ATOXDKPJDAJMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methyl-1H-imidazol-5-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(5-methyl-3H-imidazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2-methylbenzyl)piperidin-4-yl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.055422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5904942
• LogD (pH = 7.4): 0.47712207
• Log P: 3.0796459
• 摩尔折射率: 124.4031 cm^3
• 极化性: 47.895702 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -2.57
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8