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

• ChemBase编号: 431470
• 分子式: C23H36N4
• 平均质量: 368.55874
• 单一同位素质量: 368.29399717
• SMILES: c1([nH]c(nc1C)CC)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(CC1CCCN(C1)CCc1ccccc1C)C)C
• InChI: InChI=1S/C23H36N4/c1-5-23-24-19(3)22(25-23)17-26(4)15-20-10-8-13-27(16-20)14-12-21-11-7-6-9-18(21)2/h6-7,9,11,20H,5,8,10,12-17H2,1-4H3,(H,24,25)
• InChIKey: YCZHHPKIAWNKAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6983255
• LogD (pH = 7.4): 0.90281075
• Log P: 3.7266638
• 摩尔折射率: 115.6712 cm^3
• 极化性: 44.57787 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.17
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7