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

• ChemBase编号: 632351
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2ncccn2)CC2OCCC2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1ncccn1)CC1CCCO1
• InChI: InChI=1S/C24H34N4O/c1-20-6-2-3-7-22(20)17-27-13-9-21(10-14-27)16-28(18-23-8-4-15-29-23)19-24-25-11-5-12-26-24/h2-3,5-7,11-12,21,23H,4,8-10,13-19H2,1H3
• InChIKey: GLMKQFZEMWMLFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1070716
• LogD (pH = 7.4): 1.3225302
• Log P: 3.4498997
• 摩尔折射率: 118.9533 cm^3
• 极化性: 46.141457 Å^3
• 极化表面积: 41.49 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: 2.87
• LOG S: -3.52
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8