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

• ChemBase编号: 772466
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1C)CN(C(=O)c1ccc(CN2CCCCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CN1CCCCC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-23(14-18-20-15(2)25-21-18)19(24)17-9-7-16(8-10-17)13-22-11-5-4-6-12-22/h7-10H,3-6,11-14H2,1-2H3
• InChIKey: YRRSCYLIVSLIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7076096
• LogD (pH = 7.4): 0.9699587
• Log P: 2.5237873
• 摩尔折射率: 99.5432 cm^3
• 极化性: 36.995834 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: 1.97
• LOG S: -3.38
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6