2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 425271
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(CC(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)Cc1nonc1C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)15-6-8-16(9-7-15)20-17-5-4-10-23(12-17)19(24)11-18-14(3)21-25-22-18/h6-9,13,17,20H,4-5,10-12H2,1-3H3
• InChIKey: PYTRESXHQNDNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: N-(4-isopropylphenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2391477
• LogD (pH = 7.4): 2.3410738
• Log P: 2.3425422
• 摩尔折射率: 99.2561 cm^3
• 极化性: 36.762127 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.46
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4