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

• ChemBase编号: 452158
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(n(ccn1)C)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1nccn1C)CC1CCCO1
• InChI: InChI=1S/C24H36N4O/c1-20-6-3-4-7-22(20)17-27-12-9-21(10-13-27)16-28(18-23-8-5-15-29-23)19-24-25-11-14-26(24)2/h3-4,6-7,11,14,21,23H,5,8-10,12-13,15-19H2,1-2H3
• InChIKey: DWJQMDQNVUQGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-methylimidazol-2-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-methylbenzyl)-4-piperidinyl]-N-[(1-methyl-1H-imidazol-2-yl)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): -1.9083674
• LogD (pH = 7.4): 0.8776478
• Log P: 3.2369056
• 摩尔折射率: 119.9568 cm^3
• 极化性: 46.504463 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.36
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8