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

• ChemBase编号: 479544
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1c(onc1C)C(NC(=O)C1(Oc2ccc(Cl)cc2)CCNCC1)C
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NC(c1onc(n1)C)C
• InChI: InChI=1S/C17H21ClN4O3/c1-11(15-21-12(2)22-25-15)20-16(23)17(7-9-19-10-8-17)24-14-5-3-13(18)4-6-14/h3-6,11,19H,7-10H2,1-2H3,(H,20,23)
• InChIKey: BHSFDWQIWJVDLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.195178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5792387
• LogD (pH = 7.4): -0.46752572
• Log P: 1.5393486
• 摩尔折射率: 93.9997 cm^3
• 极化性: 36.143314 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.71
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5