dimethyl({2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]ethyl})amine

• ChemBase编号: 636265
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)nonc1C
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1nonc1C)C
• InChI: InChI=1S/C13H22N4O2/c1-10-12(15-19-14-10)13(18)17-8-5-4-6-11(17)7-9-16(2)3/h11H,4-9H2,1-3H3
• InChIKey: YFYBYUANKLRTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9452157
• LogD (pH = 7.4): -1.4914271
• Log P: 0.36604148
• 摩尔折射率: 74.2166 cm^3
• 极化性: 27.463884 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4