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

• ChemBase编号: 433122
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(noc1CN1CCC(CC1)CCCOC)c1ccccc1
• Canonical SMILES: COCCCC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H25N3O2/c1-22-13-5-6-15-9-11-21(12-10-15)14-17-19-18(20-23-17)16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3
• InChIKey: QSGXRGMHDJFXQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1982396
• LogD (pH = 7.4): 2.9004452
• Log P: 3.3573656
• 摩尔折射率: 102.5274 cm^3
• 极化性: 35.61846 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.61
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6