1-methyl-4-[(5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}furan-2-yl)methyl]piperazine

• ChemBase编号: 455867
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(o1)CN1CCN(CC1)C
• InChI: InChI=1S/C19H29N5O2/c1-22-7-5-15(6-8-22)13-18-20-19(26-21-18)17-4-3-16(25-17)14-24-11-9-23(2)10-12-24/h3-4,15H,5-14H2,1-2H3
• InChIKey: KZXZVAZFPMDZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}furan-2-yl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}furan-2-yl)methyl]piperazine
• 别名: 1-methyl-4-[(5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-furyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8633692
• LogD (pH = 7.4): -0.39899826
• Log P: 1.6632193
• 摩尔折射率: 113.5627 cm^3
• 极化性: 39.58131 Å^3
• 极化表面积: 61.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.32
• LOG S: -1.09
• 极化表面积: 61.78 Å^2
• 可自由旋转的化学键: 5