2-[N-(1-methylpiperidin-4-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamido]acetic acid

• ChemBase编号: 790396
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1CCC(=O)N(C1CCN(CC1)C)CC(=O)O)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCc1onc(n1)c1ccccc1)CC(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-22-11-9-15(10-12-22)23(13-18(25)26)17(24)8-7-16-20-19(21-27-16)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,25,26)
• InChIKey: SBNSRAVQEWYIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(1-methylpiperidin-4-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamido]acetic acid
• IUPAC传统名: [N-(1-methylpiperidin-4-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamido]acetic acid
• 别名: N-(1-methyl-4-piperidinyl)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]glycine

理论计算性质

JChem

• Acid pKa: 4.047372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5392339
• LogD (pH = 7.4): -1.5536693
• Log P: -1.5317371
• 摩尔折射率: 110.5705 cm^3
• 极化性: 38.522785 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.61
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7