({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)(oxolan-3-ylmethyl)amine

• ChemBase编号: 595074
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNCC2COCC2)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNCC1COCC1
• InChI: InChI=1S/C22H30N4O/c1-18-5-2-3-7-21(18)25-10-12-26(13-11-25)22-20(6-4-9-24-22)16-23-15-19-8-14-27-17-19/h2-7,9,19,23H,8,10-17H2,1H3
• InChIKey: ZGUJGEQCUGAQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)(oxolan-3-ylmethyl)amine
• IUPAC传统名: ({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)(oxolan-3-ylmethyl)amine
• 别名: ({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)(tetrahydro-3-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11626052
• LogD (pH = 7.4): 1.4472287
• Log P: 3.2868598
• 摩尔折射率: 112.0747 cm^3
• 极化性: 42.251404 Å^3
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.15
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 6