2-(1-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase编号: 854540
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1nc(cn1C1CCN(Cc2c(onc2C)C)CC1)c1ncccc1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)n1nnc(c1)c1ccccn1)C
• InChI: InChI=1S/C18H22N6O/c1-13-16(14(2)25-21-13)11-23-9-6-15(7-10-23)24-12-18(20-22-24)17-5-3-4-8-19-17/h3-5,8,12,15H,6-7,9-11H2,1-2H3
• InChIKey: LYCQOESWZMZREZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0384467
• LogD (pH = 7.4): 0.7339457
• Log P: 1.6682397
• 摩尔折射率: 106.8006 cm^3
• 极化性: 37.187984 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.27
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4