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

• ChemBase编号: 765351
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1c(noc1CC)CNC(=O)C1(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: CCc1onc(n1)CNC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O3/c1-2-15-21-14(22-25-15)11-20-16(23)17(7-9-19-10-8-17)24-13-5-3-12(18)4-6-13/h3-6,19H,2,7-11H2,1H3,(H,20,23)
• InChIKey: LPRTZECRYFFUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.458949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4548258
• LogD (pH = 7.4): -0.3433788
• Log P: 1.7034625
• 摩尔折射率: 94.1327 cm^3
• 极化性: 36.143635 Å^3
• 极化表面积: 89.28 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: 2
• Log P: 1.22
• LOG S: -2.9
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6