N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 605854
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(nonc1C)OCCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCOc1nonc1C
• InChI: InChI=1S/C14H24N4O3/c1-11-14(17-21-16-11)20-10-8-15-13(19)7-6-12-5-3-4-9-18(12)2/h12H,3-10H2,1-2H3,(H,15,19)
• InChIKey: NPGDANDYTQCBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.0857315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.908286
• LogD (pH = 7.4): -1.6311249
• Log P: 0.47941595
• 摩尔折射率: 79.886 cm^3
• 极化性: 30.208435 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.95
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7