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

• ChemBase编号: 662826
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: n1c(noc1CCNC(=O)C1CCN(C(=O)C2CC2)CC1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C16H24N4O4/c1-23-10-13-18-14(24-19-13)4-7-17-15(21)11-5-8-20(9-6-11)16(22)12-2-3-12/h11-12H,2-10H2,1H3,(H,17,21)
• InChIKey: NDRFSVAWYHZSTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10483717
• LogD (pH = 7.4): -0.104836844
• Log P: -0.10483683
• 摩尔折射率: 87.0922 cm^3
• 极化性: 32.990856 Å^3
• 极化表面积: 97.56 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: -0.98
• LOG S: -2.13
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7