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

• ChemBase编号: 660431
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(onc1CCNC(=O)C1CN(C(C)C)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H30N4O2/c1-13(2)22-11-5-8-15(12-22)17(23)19-10-9-16-20-18(24-21-16)14-6-3-4-7-14/h13-15H,3-12H2,1-2H3,(H,19,23)
• InChIKey: ZJMJOXJVFMOZFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.391224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98456734
• LogD (pH = 7.4): 0.24202214
• Log P: 2.5583527
• 摩尔折射率: 94.583 cm^3
• 极化性: 36.112328 Å^3
• 极化表面积: 71.26 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: 1.83
• LOG S: -3.2
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6