1-[(3-fluorophenyl)methyl]-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one

• ChemBase编号: 782283
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(F)ccc2)onc1CN1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C19H23FN4O3/c20-16-3-1-2-14(10-16)11-24-12-15(4-5-18(24)25)19-21-17(22-27-19)13-23-6-8-26-9-7-23/h1-3,10,15H,4-9,11-13H2
• InChIKey: TVXLZHUVACERGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• 别名: 1-(3-fluorobenzyl)-5-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6594398
• LogD (pH = 7.4): 1.6732234
• Log P: 1.6734021
• 摩尔折射率: 98.2695 cm^3
• 极化性: 36.998398 Å^3
• 极化表面积: 71.7 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: 1.07
• LOG S: -2.84
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5