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

• ChemBase编号: 864860
• 分子式: C27H37N5
• 平均质量: 431.61618
• 单一同位素质量: 431.30489621
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H37N5/c1-4-27-29-22(3)26(30-27)20-32(18-24-9-7-13-28-16-24)17-23-11-14-31(15-12-23)19-25-10-6-5-8-21(25)2/h5-10,13,16,23H,4,11-12,14-15,17-20H2,1-3H3,(H,29,30)
• InChIKey: JKCHLLIRQSCGPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1093946
• LogD (pH = 7.4): 1.2380369
• Log P: 3.9032464
• 摩尔折射率: 133.4707 cm^3
• 极化性: 51.50712 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.85
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8