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

• ChemBase编号: 451634
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(noc1CCNC(=O)C1CN(C2CCCC2)CCC1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C17H28N4O3/c1-23-12-15-19-16(24-20-15)8-9-18-17(22)13-5-4-10-21(11-13)14-6-2-3-7-14/h13-14H,2-12H2,1H3,(H,18,22)
• InChIKey: XLXWDOUETDCNIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.220674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3140228
• LogD (pH = 7.4): -1.4321463
• Log P: 1.289091
• 摩尔折射率: 91.681 cm^3
• 极化性: 35.06883 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.33
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7