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

• ChemBase编号: 606741
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(CN2C(CCc3ncccc3)CCCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1CN1CCCCC1CCc1ccccn1)C
• InChI: InChI=1S/C18H25N3O/c1-14-18(15(2)22-20-14)13-21-12-6-4-8-17(21)10-9-16-7-3-5-11-19-16/h3,5,7,11,17H,4,6,8-10,12-13H2,1-2H3
• InChIKey: PPVQAVVKSNZNRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5725999
• LogD (pH = 7.4): 1.07149
• Log P: 2.6341991
• 摩尔折射率: 88.984 cm^3
• 极化性: 33.982166 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -1.25
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5