1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)methyl]-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 536044
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(c(nc(o1)CC)C)CN1CCC(N2CCCC2)CC1
• Canonical SMILES: CCc1oc(c(n1)C)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C16H27N3O/c1-3-16-17-13(2)15(20-16)12-18-10-6-14(7-11-18)19-8-4-5-9-19/h14H,3-12H2,1-2H3
• InChIKey: MARJGASPGMJULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)methyl]-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)methyl]-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)methyl]-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2700007
• LogD (pH = 7.4): -1.7278705
• Log P: 1.1641095
• 摩尔折射率: 81.8388 cm^3
• 极化性: 31.684475 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: 1.27
• LOG S: -0.99
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3