4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 430248
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)nonc1C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1nonc1C)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-15-18(21-25-20-15)19(24)23(13-10-16-6-4-3-5-7-16)14-17-8-11-22(2)12-9-17/h3-7,17H,8-14H2,1-2H3
• InChIKey: GOTJLBLEYNKMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: 4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: 4-methyl-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2989798
• LogD (pH = 7.4): 0.3155679
• Log P: 1.8778452
• 摩尔折射率: 99.1566 cm^3
• 极化性: 37.01917 Å^3
• 极化表面积: 62.47 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: 2.64
• LOG S: -2.97
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6