3-(1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-2-yl)pyridine

• ChemBase编号: 489184
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C23H22N6O3/c30-23(28-11-2-1-5-22(28)17-4-3-10-24-13-17)21-12-20(32-27-21)14-31-19-8-6-18(7-9-19)29-16-25-15-26-29/h3-4,6-10,12-13,15-16,22H,1-2,5,11,14H2
• InChIKey: TYMAPNGKKOWPQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2559857
• LogD (pH = 7.4): 2.3237154
• Log P: 2.3246696
• 摩尔折射率: 118.7568 cm^3
• 极化性: 44.64446 Å^3
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.39
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6