N-methyl-1-(2-methylphenyl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 485471
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(noc1CN(C1CCN(c2c(C)cccc2)CC1)C)c1ccncc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccccc1C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-16-5-3-4-6-19(16)26-13-9-18(10-14-26)25(2)15-20-23-21(24-27-20)17-7-11-22-12-8-17/h3-8,11-12,18H,9-10,13-15H2,1-2H3
• InChIKey: YGRPEZLRXKSSCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.231891
• LogD (pH = 7.4): 2.9879053
• Log P: 3.54381
• 摩尔折射率: 118.7888 cm^3
• 极化性: 41.011497 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.15
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5