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

• ChemBase编号: 441553
• 分子式: C22H21ClFN3O4
• 平均质量: 445.8712432
• 单一同位素质量: 445.12046207
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H21ClFN3O4/c23-19-9-16(24)5-6-21(19)30-14-18-10-20(26-31-18)22(28)27-8-2-4-17(12-27)29-13-15-3-1-7-25-11-15/h1,3,5-7,9-11,17H,2,4,8,12-14H2
• InChIKey: MOHODDZTLPZKBE-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-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-({[1-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3-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): 3.120425
• LogD (pH = 7.4): 3.1797478
• Log P: 3.1805732
• 摩尔折射率: 112.6847 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: 2.84
• LOG S: -5.53
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7