1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 718748
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: n1c(coc1C)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1coc(n1)C
• InChI: InChI=1S/C16H27N3O/c1-13(19-7-3-4-8-19)15-5-9-18(10-6-15)11-16-12-20-14(2)17-16/h12-13,15H,3-11H2,1-2H3
• InChIKey: OUVXNWQNAOJBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.6757243
• LogD (pH = 7.4): -1.912289
• Log P: 1.37085
• 摩尔折射率: 81.4575 cm^3
• 极化性: 31.761843 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.38
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4