{1-[(dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methanamine

• ChemBase编号: 273512
• 分子式: C12H21N3O
• 平均质量: 223.31464
• 单一同位素质量: 223.16846231
• SMILES: n1c(oc(c1C)C)CN1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1oc(c(n1)C)C
• InChI: InChI=1S/C12H21N3O/c1-9-10(2)16-12(14-9)8-15-5-3-11(7-13)4-6-15/h11H,3-8,13H2,1-2H3
• InChIKey: SUJAAXWRRAOFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methanamine
• IUPAC传统名: {1-[(dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methanamine
• 别名: {1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl}methanamine

登记号

• MDL号: MFCD16169516
• PubChem SID: 164329422
• PubChem CID: 52203126

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.266991
• LogD (pH = 7.4): -3.1508992
• Log P: -0.067589544
• 摩尔折射率: 64.5781 cm^3
• 极化性: 25.047382 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.032

产品相关信息

• 纯度: 95%