N-[4-(3-methoxyphenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 783041
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(noc1)CN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C22H24N4O3/c1-28-20-6-2-4-17(12-20)16-7-9-19(10-8-16)24-22(27)18-5-3-11-26(13-18)14-21-23-15-29-25-21/h2,4,6-10,12,15,18H,3,5,11,13-14H2,1H3,(H,24,27)
• InChIKey: NDITUJRXOKDAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-(3'-methoxybiphenyl-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.922803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.491578
• LogD (pH = 7.4): 3.2906966
• Log P: 3.3211048
• 摩尔折射率: 112.8321 cm^3
• 极化性: 43.372158 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: 2.56
• LOG S: -4.25
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6