ethyl 1-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate

• ChemBase编号: 428905
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C23H32N4O4/c1-2-29-23(28)18-7-6-12-27(15-18)19-10-13-26(14-11-19)16-22-24-21(25-31-22)17-30-20-8-4-3-5-9-20/h3-5,8-9,18-19H,2,6-7,10-17H2,1H3
• InChIKey: BXFVTMLEAUOOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• 别名: ethyl 1'-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0186541
• LogD (pH = 7.4): 0.54217595
• Log P: 2.5659146
• 摩尔折射率: 118.327 cm^3
• 极化性: 45.70465 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.58
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7