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

• ChemBase编号: 512438
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(C2CN(C(=O)CC2)CCCN2CCOCC2)onc1C
• Canonical SMILES: O=C1CCC(CN1CCCN1CCOCC1)c1onc(n1)C
• InChI: InChI=1S/C15H24N4O3/c1-12-16-15(22-17-12)13-3-4-14(20)19(11-13)6-2-5-18-7-9-21-10-8-18/h13H,2-11H2,1H3
• InChIKey: GKDGLYHQODMURS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4309245
• LogD (pH = 7.4): -0.13530159
• Log P: -0.015850209
• 摩尔折射率: 82.896 cm^3
• 极化性: 31.331877 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: -0.64
• LOG S: -2.21
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5