1-({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 844886
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(nnc(o1)CC)CN(C(=O)CN1CCC(C(=O)N)CC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCC(CC1)C(=O)N)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H25N5O3/c1-3-12-17-18-13(23-12)9-20(4-2)14(21)10-19-7-5-11(6-8-19)15(16)22/h11H,3-10H2,1-2H3,(H2,16,22)
• InChIKey: AFTJZMUEXJQATH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.935371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.210184
• LogD (pH = 7.4): -1.6957551
• Log P: -1.4657818
• 摩尔折射率: 86.5738 cm^3
• 极化性: 32.591835 Å^3
• 极化表面积: 105.56 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: -0.4
• LOG S: -2.53
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7