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

• ChemBase编号: 705484
• 分子式: C26H35N5
• 平均质量: 417.5896
• 单一同位素质量: 417.28924615
• SMILES: c1(n(ccn1)CC)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCn1ccnc1CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H35N5/c1-3-31-16-13-28-26(31)21-30(19-24-8-6-12-27-17-24)18-23-10-14-29(15-11-23)20-25-9-5-4-7-22(25)2/h4-9,12-13,16-17,23H,3,10-11,14-15,18-21H2,1-2H3
• InChIKey: BVIKJNBMBBUBQS-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)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0129008
• LogD (pH = 7.4): 1.4952352
• Log P: 3.681925
• 摩尔折射率: 128.9064 cm^3
• 极化性: 49.73708 Å^3
• 极化表面积: 37.19 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: 3.54
• LOG S: -3.53
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8