1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 594917
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: n1c(onc1COc1ccccc1)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H21N3O3S/c24-20(17-9-5-11-27-17)15-6-4-10-23(12-15)13-19-21-18(22-26-19)14-25-16-7-2-1-3-8-16/h1-3,5,7-9,11,15H,4,6,10,12-14H2
• InChIKey: ZPNAMPDPLPITMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.350856
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0967295
• LogD (pH = 7.4): 3.6252637
• Log P: 3.6386368
• 摩尔折射率: 104.0652 cm^3
• 极化性: 39.57432 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: 2.95
• LOG S: -2.77
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7