1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 626488
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(noc1CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)c1ccccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O3/c1-17(2)29-21-12-6-10-19(14-21)23(28)20-11-7-13-27(15-20)16-22-25-24(26-30-22)18-8-4-3-5-9-18/h3-6,8-10,12,14,17,20H,7,11,13,15-16H2,1-2H3
• InChIKey: LZKVMVJNJDTMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: (3-isopropoxyphenyl){1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.345205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3393083
• LogD (pH = 7.4): 4.552075
• Log P: 4.646934
• 摩尔折射率: 127.6305 cm^3
• 极化性: 45.24937 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.05
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6