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

• ChemBase编号: 658667
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(onc1CCN(C(=O)c1ccc(CN2CCCCC2)cc1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CN1CCCCC1)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C21H28N4O2/c1-24(14-11-19-22-20(27-23-19)17-9-10-17)21(26)18-7-5-16(6-8-18)15-25-12-3-2-4-13-25/h5-8,17H,2-4,9-15H2,1H3
• InChIKey: ZNAUIMIMKKPREC-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-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15254635
• LogD (pH = 7.4): 1.5243663
• Log P: 3.0799806
• 摩尔折射率: 106.8932 cm^3
• 极化性: 39.94968 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 0.81
• LOG S: -2.58
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7