1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methoxypropyl)piperidine

• ChemBase编号: 467979
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(noc1CN1CCC(CC1)CCCOC)c1ccc(cc1)OC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H27N3O3/c1-23-13-3-4-15-9-11-22(12-10-15)14-18-20-19(21-25-18)16-5-7-17(24-2)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3
• InChIKey: YNMVQLTWBAMRNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0222723
• LogD (pH = 7.4): 2.7178612
• Log P: 3.1612816
• 摩尔折射率: 108.9906 cm^3
• 极化性: 38.132828 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.38
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6