1-cyclopentyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 766534
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(CC(C(=O)N(Cc2nnc(o2)CC)CC)CCC1=O)C1CCCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)C1CCCC1)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H28N4O3/c1-3-15-19-20-16(25-15)12-21(4-2)18(24)13-9-10-17(23)22(11-13)14-7-5-6-8-14/h13-14H,3-12H2,1-2H3
• InChIKey: RZVPNGKWISTLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42188612
• LogD (pH = 7.4): 0.42188662
• Log P: 0.42188662
• 摩尔折射率: 94.5517 cm^3
• 极化性: 35.839188 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.12
• LOG S: -2.7
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6