1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 586177
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: n1c(onc1CC)CN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: CCc1noc(n1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C20H23N5O2S/c1-2-18-23-19(27-24-18)11-25-8-6-14(7-9-25)20(26)22-16-5-3-4-15(10-16)17-12-28-13-21-17/h3-5,10,12-14H,2,6-9,11H2,1H3,(H,22,26)
• InChIKey: FWOOSOUTCANDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.790926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8732076
• LogD (pH = 7.4): 3.1007278
• Log P: 3.199511
• 摩尔折射率: 110.4269 cm^3
• 极化性: 42.243893 Å^3
• 极化表面积: 84.15 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: 2.82
• LOG S: -4.51
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6