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

• ChemBase编号: 556323
• 分子式: C22H21ClFN3O4
• 平均质量: 445.8712432
• 单一同位素质量: 445.12046207
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H21ClFN3O4/c23-19-10-16(24)3-4-21(19)30-14-18-11-20(26-31-18)22(28)27-8-5-17(6-9-27)29-13-15-2-1-7-25-12-15/h1-4,7,10-12,17H,5-6,8-9,13-14H2
• InChIKey: KNCSAWXRTIQDKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6630213
• LogD (pH = 7.4): 2.7223449
• Log P: 2.7231703
• 摩尔折射率: 112.9055 cm^3
• 极化性: 42.65544 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -5.28
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7