({2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 542749
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c(noc1C)CN(Cc1c(c(CN2CC(CCC2)C)cc(c1)C)C)C
• Canonical SMILES: CN(Cc1cc(C)cc(c1C)CN1CCCC(C1)C)Cc1noc(n1)C
• InChI: InChI=1S/C21H32N4O/c1-15-7-6-8-25(11-15)13-20-10-16(2)9-19(17(20)3)12-24(5)14-21-22-18(4)26-23-21/h9-10,15H,6-8,11-14H2,1-5H3
• InChIKey: ZQICCZCQZKJGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ({2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: 1-{2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39223385
• LogD (pH = 7.4): 1.9507517
• Log P: 4.237652
• 摩尔折射率: 109.0195 cm^3
• 极化性: 41.057236 Å^3
• 极化表面积: 45.4 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: 3.79
• LOG S: -4.03
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6