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

• ChemBase编号: 751152
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(onc1C)C)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C16H21N3O/c1-12-16(13(2)20-18-12)11-19-9-5-15(6-10-19)14-3-7-17-8-4-14/h3-4,7-8,15H,5-6,9-11H2,1-2H3
• InChIKey: WAXHCUFOXDVITQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3099797
• LogD (pH = 7.4): 0.5618
• Log P: 1.6636362
• 摩尔折射率: 80.4126 cm^3
• 极化性: 30.294252 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: 0.16
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3