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

• ChemBase编号: 489647
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(nonc1C)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1nonc1C
• InChI: InChI=1S/C17H25N5O/c1-13-4-5-16(19-10-13)17(6-8-18-9-7-17)12-22(3)11-15-14(2)20-23-21-15/h4-5,10,18H,6-9,11-12H2,1-3H3
• InChIKey: XBZYEZJQDVGXLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0054364
• LogD (pH = 7.4): -1.7193923
• Log P: 1.0140929
• 摩尔折射率: 91.0204 cm^3
• 极化性: 34.640022 Å^3
• 极化表面积: 67.08 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.35
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5