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

• ChemBase编号: 412468
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(N2CCOCC2)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H25FN4O2/c20-16-3-1-2-15(12-16)13-18-21-19(26-22-18)14-23-6-4-17(5-7-23)24-8-10-25-11-9-24/h1-3,12,17H,4-11,13-14H2
• InChIKey: KCSKKGJFJUHGJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4408633
• LogD (pH = 7.4): 1.4497002
• Log P: 2.0986629
• 摩尔折射率: 98.6321 cm^3
• 极化性: 37.180298 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -0.96
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5