methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl}){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 477090
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(on1)CN(CC1CCN(CC(C)C)CC1)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)CC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C18H28N6O/c1-14(2)11-24-8-4-15(5-9-24)12-23(3)13-17-21-18(22-25-17)16-10-19-6-7-20-16/h6-7,10,14-15H,4-5,8-9,11-13H2,1-3H3
• InChIKey: DUYGCGYAIYDZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl}){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl}){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(1-isobutyl-4-piperidinyl)-N-methyl-N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.8731127
• LogD (pH = 7.4): -1.2287356
• Log P: 1.8532629
• 摩尔折射率: 109.2824 cm^3
• 极化性: 38.36337 Å^3
• 极化表面积: 71.18 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: 1.39
• LOG S: -0.73
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6