4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide

• ChemBase编号: 681179
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nonc1C)CNC1CCN(c2ccc(C(=O)NC(c3ccccc3)C)cc2)CC1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1nonc1C
• InChI: InChI=1S/C24H29N5O2/c1-17(19-6-4-3-5-7-19)26-24(30)20-8-10-22(11-9-20)29-14-12-21(13-15-29)25-16-23-18(2)27-31-28-23/h3-11,17,21,25H,12-16H2,1-2H3,(H,26,30)
• InChIKey: QGIUHNBAXNMMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• IUPAC传统名: 4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• 别名: 4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-1-piperidinyl)-N-(1-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.772095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16756476
• LogD (pH = 7.4): 1.886262
• Log P: 2.4665728
• 摩尔折射率: 122.702 cm^3
• 极化性: 45.88741 Å^3
• 极化表面积: 83.29 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: 2
• Log P: 3.12
• LOG S: -5.29
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7