N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 425690
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N2CCC(c3n[nH]cc3)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)c1n[nH]cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H22N6O3/c1-12-22-24-18(28-12)14-3-4-17(27-2)16(11-14)21-19(26)25-9-6-13(7-10-25)15-5-8-20-23-15/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,20,23)(H,21,26)
• InChIKey: VGZUEIASZHPPCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.710436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0015309
• LogD (pH = 7.4): 1.0016012
• Log P: 1.0016226
• 摩尔折射率: 116.3973 cm^3
• 极化性: 39.09145 Å^3
• 极化表面积: 109.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.33
• 极化表面积: 109.17 Å^2
• 可自由旋转的化学键: 4