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

• ChemBase编号: 756945
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1c([nH]cc1)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1ncc[nH]1)CC1CCCO1
• InChI: InChI=1S/C23H34N4O/c1-19-5-2-3-6-21(19)16-26-12-8-20(9-13-26)15-27(17-22-7-4-14-28-22)18-23-24-10-11-25-23/h2-3,5-6,10-11,20,22H,4,7-9,12-18H2,1H3,(H,24,25)
• InChIKey: BFMGTCGRTJFKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: (1H-imidazol-2-ylmethyl){[1-(2-methylbenzyl)piperidin-4-yl]methyl}(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.618766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0569236
• LogD (pH = 7.4): 0.6737495
• Log P: 3.0132294
• 摩尔折射率: 115.0601 cm^3
• 极化性: 44.74242 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.16
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8