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

• ChemBase编号: 404421
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1c(c[nH]c1)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1c[nH]cn1)CC1CCCO1
• InChI: InChI=1S/C23H34N4O/c1-19-5-2-3-6-21(19)15-26-10-8-20(9-11-26)14-27(16-22-13-24-18-25-22)17-23-7-4-12-28-23/h2-3,5-6,13,18,20,23H,4,7-12,14-17H2,1H3,(H,24,25)
• InChIKey: UTFKQUXJHTZDHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4874113
• LogD (pH = 7.4): 0.3962854
• Log P: 3.021535
• 摩尔折射率: 115.2109 cm^3
• 极化性: 44.74161 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: 3.4
• LOG S: -2.42
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8