dimethyl(2-{2-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 721611
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c(noc1c1ccccc1)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)13-14-25-12-10-21-18(25)17-9-6-11-26(15-17)20-22-19(27-23-20)16-7-4-3-5-8-16/h3-5,7-8,10,12,17H,6,9,11,13-15H2,1-2H3
• InChIKey: DDYFYQDWMYVIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-piperidinyl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.61346596
• LogD (pH = 7.4): 1.5461903
• Log P: 3.1353967
• 摩尔折射率: 118.1038 cm^3
• 极化性: 40.46812 Å^3
• 极化表面积: 63.22 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.44
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6