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

• ChemBase编号: 669217
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(onc1CCNC(=O)C1(CN(CCC1)CC)C)C1CCCC1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H30N4O2/c1-3-22-12-6-10-18(2,13-22)17(23)19-11-9-15-20-16(24-21-15)14-7-4-5-8-14/h14H,3-13H2,1-2H3,(H,19,23)
• InChIKey: WEFAIHLFMFDMIP-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-ethyl-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-3-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.340253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80868185
• LogD (pH = 7.4): 0.40467703
• Log P: 2.7377722
• 摩尔折射率: 94.6652 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: 2.02
• LOG S: -3.36
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6