N-methyl-4-(4-methylphenoxy)-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 638592
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(noc1CN(C(=O)C1(Oc2ccc(cc2)C)CCNCC1)C)C(C)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)18-22-17(27-23-18)13-24(4)19(25)20(9-11-21-12-10-20)26-16-7-5-15(3)6-8-16/h5-8,14,21H,9-13H2,1-4H3
• InChIKey: ZEGGDMFWOTWADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylphenoxy)-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7470276
• LogD (pH = 7.4): 0.3641206
• Log P: 2.5500245
• 摩尔折射率: 103.8403 cm^3
• 极化性: 39.669 Å^3
• 极化表面积: 80.49 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: 1.52
• LOG S: -3.21
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6