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

• ChemBase编号: 573377
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1c(noc1C)CN(Cc1ccc(cc1)OCCN1CC(CCC1)C)C
• Canonical SMILES: CC1CCCN(C1)CCOc1ccc(cc1)CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-16-5-4-10-24(13-16)11-12-25-19-8-6-18(7-9-19)14-23(3)15-20-21-17(2)26-22-20/h6-9,16H,4-5,10-15H2,1-3H3
• InChIKey: NEHFWCDMOUMLRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6201617
• LogD (pH = 7.4): 1.3380615
• Log P: 3.1108408
• 摩尔折射率: 104.8767 cm^3
• 极化性: 40.04455 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.37
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8