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

• ChemBase编号: 551766
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1c(onc1C)c1cnc(N2CCC(c3n(ccn3)CCN(C)C)CC2)cc1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C20H27N7O/c1-15-23-20(28-24-15)17-4-5-18(22-14-17)26-9-6-16(7-10-26)19-21-8-11-27(19)13-12-25(2)3/h4-5,8,11,14,16H,6-7,9-10,12-13H2,1-3H3
• InChIKey: NGLZUYQDRGBHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5147889
• LogD (pH = 7.4): 0.8496112
• Log P: 2.458568
• 摩尔折射率: 121.0928 cm^3
• 极化性: 41.34404 Å^3
• 极化表面积: 76.11 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: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.35
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6