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

• ChemBase编号: 414895
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1c(noc1CCNC(=O)C1CN(CC(=O)N)CCC1)C(C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C15H25N5O3/c1-10(2)14-18-13(23-19-14)5-6-17-15(22)11-4-3-7-20(8-11)9-12(16)21/h10-11H,3-9H2,1-2H3,(H2,16,21)(H,17,22)
• InChIKey: QAHSEWUPDNDUOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.073518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9412167
• LogD (pH = 7.4): -0.2586216
• Log P: 0.16029668
• 摩尔折射率: 85.9226 cm^3
• 极化性: 32.59216 Å^3
• 极化表面积: 114.35 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: 2
• Log P: -0.81
• LOG S: -2.18
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 7