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

• ChemBase编号: 722020
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(onc1CC)CN(C(=O)c1ccc(cc1)C1CNCCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1onc(n1)CC
• InChI: InChI=1S/C19H26N4O2/c1-3-17-21-18(25-22-17)13-23(4-2)19(24)15-9-7-14(8-10-15)16-6-5-11-20-12-16/h7-10,16,20H,3-6,11-13H2,1-2H3
• InChIKey: IVERHQVTKGNUQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7605937
• LogD (pH = 7.4): 0.05051265
• Log P: 2.5770085
• 摩尔折射率: 98.8294 cm^3
• 极化性: 36.921097 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.52
• LOG S: -3.0
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6