2-(4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 418726
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(ncccn1)OC1CCN(Cc2ccc(cc2)CCN)CC1
• Canonical SMILES: NCCc1ccc(cc1)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C18H24N4O/c19-9-6-15-2-4-16(5-3-15)14-22-12-7-17(8-13-22)23-18-20-10-1-11-21-18/h1-5,10-11,17H,6-9,12-14,19H2
• InChIKey: QOLDVRBNIYHQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}phenyl)ethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.73

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.973194
• LogD (pH = 7.4): -1.4930644
• Log P: 1.7365592
• 摩尔折射率: 92.4236 cm^3
• 极化性: 35.800705 Å^3
• 极化表面积: 64.27 Å^2