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

• ChemBase编号: 531745
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(onc1CCN(C(=O)c1cc(CC2CCNCC2)ccc1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CC1CCNCC1)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C21H28N4O2/c1-25(12-9-19-23-20(27-24-19)17-5-6-17)21(26)18-4-2-3-16(14-18)13-15-7-10-22-11-8-15/h2-4,14-15,17,22H,5-13H2,1H3
• InChIKey: LXYONLLAIFXBDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5236437
• LogD (pH = 7.4): 0.017607195
• Log P: 2.8315012
• 摩尔折射率: 106.2305 cm^3
• 极化性: 39.877064 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.72
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7