2-(2-{1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethyl)pyridine

• ChemBase编号: 327149
• 分子式: C23H23ClFN3O3
• 平均质量: 443.8984232
• 单一同位素质量: 443.14119751
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C23H23ClFN3O3/c24-20-13-16(25)7-10-22(20)30-15-19-14-21(27-31-19)23(29)28-12-4-2-6-18(28)9-8-17-5-1-3-11-26-17/h1,3,5,7,10-11,13-14,18H,2,4,6,8-9,12,15H2
• InChIKey: RROWMKVSCUOMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethyl)pyridine
• IUPAC传统名: 2-(2-{1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethyl)pyridine
• 别名: 2-{2-[1-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperidinyl]ethyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.231914
• LogD (pH = 7.4): 4.278631
• Log P: 4.2792635
• 摩尔折射率: 115.1744 cm^3
• 极化性: 43.750282 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -6.46
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7