ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}amine

• ChemBase编号: 507935
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: c1(nnc(o1)CN(CC1CCN(C2CCN(CC2)C)CC1)CC)c1cnccc1
• Canonical SMILES: CCN(Cc1nnc(o1)c1cccnc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H34N6O/c1-3-27(17-21-24-25-22(29-21)19-5-4-10-23-15-19)16-18-6-13-28(14-7-18)20-8-11-26(2)12-9-20/h4-5,10,15,18,20H,3,6-9,11-14,16-17H2,1-2H3
• InChIKey: QVMZFYCMBWDBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}amine
• IUPAC传统名: ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}amine
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -6.985384
• LogD (pH = 7.4): -3.080461
• Log P: 0.64736754
• 摩尔折射率: 128.2668 cm^3
• 极化性: 45.57244 Å^3
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.35
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 7