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

• ChemBase编号: 452265
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: n1c(onc1CCNC(=O)C1CCN(C(=O)C2CC2)CC1)C1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H26N4O4/c23-16(12-6-9-22(10-7-12)18(24)13-3-4-13)19-8-5-15-20-17(26-21-15)14-2-1-11-25-14/h12-14H,1-11H2,(H,19,23)
• InChIKey: PHDFZSLECCQGMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44494805
• LogD (pH = 7.4): 0.44494838
• Log P: 0.44494838
• 摩尔折射率: 94.3785 cm^3
• 极化性: 35.93301 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.18
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6