1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,2-bis(prop-2-en-1-yl)piperidine

• ChemBase编号: 659350
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O/c1-3-10-21(11-4-2)12-5-6-13-25(21)16-20-23-19(24-26-20)15-17-8-7-9-18(22)14-17/h3-4,7-9,14H,1-2,5-6,10-13,15-16H2
• InChIKey: LQUGNBPGZXIEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,2-bis(prop-2-en-1-yl)piperidine
• IUPAC传统名: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,2-bis(prop-2-en-1-yl)piperidine
• 别名: 2,2-diallyl-1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2886739
• LogD (pH = 7.4): 4.08024
• Log P: 5.0285654
• 摩尔折射率: 103.6437 cm^3
• 极化性: 38.850616 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.12
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8