3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

• ChemBase编号: 407771
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1C)c1cc(C(=O)NCCC2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-20-17(21-24-13)15-6-3-7-16(11-15)18(23)19-9-8-14-5-4-10-22(2)12-14/h3,6-7,11,14H,4-5,8-10,12H2,1-2H3,(H,19,23)
• InChIKey: XVLFKAGDDZXBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• 别名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• Log P: 2.43
• LOG S: -3.67
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 105.3711 cm^3
• 极化性: 35.839428 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.70645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2017021
• LogD (pH = 7.4): 0.24789645
• Log P: 2.2529256