1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 585625
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(CN2CCCCC2)CC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C21H29FN4O/c22-19-7-3-2-6-18(19)14-20-23-21(27-24-20)16-26-12-8-17(9-13-26)15-25-10-4-1-5-11-25/h2-3,6-7,17H,1,4-5,8-16H2
• InChIKey: VZRCMUWSDCGMPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(piperidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(piperidin-1-ylmethyl)piperidine
• 别名: 1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1-piperidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1579893
• LogD (pH = 7.4): 0.6837085
• Log P: 3.6148515
• 摩尔折射率: 106.5176 cm^3
• 极化性: 40.140778 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -2.65
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6