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

• ChemBase编号: 859260
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CC(CN2CCCC2)CCC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C20H27FN4O/c21-18-8-2-1-7-17(18)12-19-22-20(26-23-19)15-25-11-5-6-16(14-25)13-24-9-3-4-10-24/h1-2,7-8,16H,3-6,9-15H2
• InChIKey: KRICXMAJTSLLQT-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)-3-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76099646
• LogD (pH = 7.4): 0.5068786
• Log P: 3.23993
• 摩尔折射率: 101.8178 cm^3
• 极化性: 38.302536 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: 2.85
• LOG S: -2.31
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6