1-cyclopentyl-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 613092
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)CC1)C1CCCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c26-19-11-10-16(14-25(19)17-8-4-5-9-17)21(27)22-13-12-18-23-20(24-28-18)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,22,27)
• InChIKey: QRGPUTYSOSRGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.397964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4810538
• LogD (pH = 7.4): 2.4810543
• Log P: 2.4810543
• 摩尔折射率: 115.6398 cm^3
• 极化性: 40.62667 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.41
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6