3-(3-fluoro-4-methoxybenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 602692
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: n1c(noc1CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H22FN3O3/c1-28-19-10-9-16(12-18(19)23)21(27)17-8-5-11-26(13-17)14-20-24-22(25-29-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
• InChIKey: YUGSWIABCZABHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: (3-fluoro-4-methoxyphenyl){1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.452675
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8365998
• LogD (pH = 7.4): 3.9594703
• Log P: 4.033626
• 摩尔折射率: 118.6795 cm^3
• 极化性: 41.23182 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 3.79
• LOG S: -3.27
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5