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

• ChemBase编号: 541996
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1ccc(CN2CCCCC2)cc1)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccc(cc1)CN1CCCCC1)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-19-22-23-20(27-19)15-25(16(2)3)21(26)18-10-8-17(9-11-18)14-24-12-6-5-7-13-24/h8-11,16H,4-7,12-15H2,1-3H3
• InChIKey: OPFCCMZZXNPRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(piperidin-1-ylmethyl)-N-(propan-2-yl)benzamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-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): -0.7320396
• LogD (pH = 7.4): 0.88718045
• Log P: 2.439064
• 摩尔折射率: 108.7147 cm^3
• 极化性: 40.67437 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: 2.07
• LOG S: -3.67
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7