1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 732948
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1(c(ncc1)C)CC1CN(CCc2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)CCN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C16H24N4O/c1-13-10-16(21-18-13)5-8-19-7-3-4-15(11-19)12-20-9-6-17-14(20)2/h6,9-10,15H,3-5,7-8,11-12H2,1-2H3
• InChIKey: LNHKQXSGMJRGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[2-(3-methyl-5-isoxazolyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0132065
• LogD (pH = 7.4): -0.7474328
• Log P: 0.93082976
• 摩尔折射率: 83.9095 cm^3
• 极化性: 31.617483 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.94
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5