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

• ChemBase编号: 546312
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(onc1C)C(NC(=O)C1(Oc2ccc(cc2)C)CCNCC1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O3/c1-4-16(17-21-14(3)23-26-17)22-18(24)19(9-11-20-12-10-19)25-15-7-5-13(2)6-8-15/h5-8,16,20H,4,9-12H2,1-3H3,(H,22,24)
• InChIKey: PPNHGJNRCWGVKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.9677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1505207
• LogD (pH = 7.4): -0.03928525
• Log P: 2.1465108
• 摩尔折射率: 98.7601 cm^3
• 极化性: 37.832535 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: 1.17
• LOG S: -2.81
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6