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

• ChemBase编号: 500492
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: c1(n(ccn1)CC)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCn1ccnc1CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H38N4O/c1-3-29-15-12-26-25(29)20-28(19-24-9-6-16-30-24)17-22-10-13-27(14-11-22)18-23-8-5-4-7-21(23)2/h4-5,7-8,12,15,22,24H,3,6,9-11,13-14,16-20H2,1-2H3
• InChIKey: QLZITJNDTBHYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5516156
• LogD (pH = 7.4): 1.237133
• Log P: 3.5937135
• 摩尔折射率: 124.7054 cm^3
• 极化性: 48.34918 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -2.25
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8