dimethyl[(5-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 660455
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N1CCN(CC1)CCc1ccncc1)C
• InChI: InChI=1S/C17H24N6O2/c1-21(2)13-15-19-20-16(25-15)17(24)23-11-9-22(10-12-23)8-5-14-3-6-18-7-4-14/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: HOXVEIBJQGPNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-(5-{[4-(2-pyridin-4-ylethyl)piperazin-1-yl]carbonyl}-1,3,4-oxadiazol-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4869852
• LogD (pH = 7.4): -0.7812268
• Log P: -0.7126325
• 摩尔折射率: 96.4631 cm^3
• 极化性: 35.826817 Å^3
• 极化表面积: 78.6 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: 7
• 质子供体: 0
• Log P: -0.73
• LOG S: -1.1
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6