N-(3-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}phenyl)propanamide

• ChemBase编号: 743883
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)c2cc(NC(=O)CC)ccc2)CCC1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-17(25)21-16-9-5-7-14(11-16)20(26)24-10-6-8-15(12-24)19-22-18(13(2)3)23-27-19/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3,(H,21,25)
• InChIKey: GTRAIQAXGGTMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}phenyl)propanamide
• IUPAC传统名: N-{3-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl}propanamide
• 别名: N-(3-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.839451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.291185
• LogD (pH = 7.4): 3.291185
• Log P: 3.291185
• 摩尔折射率: 104.9445 cm^3
• 极化性: 38.53954 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.35
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5