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

• ChemBase编号: 508069
• 分子式: C21H19ClFN3O3
• 平均质量: 415.8452632
• 单一同位素质量: 415.10989738
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H19ClFN3O3/c22-18-11-16(23)1-2-20(18)28-13-17-12-19(25-29-17)21(27)26-9-5-15(6-10-26)14-3-7-24-8-4-14/h1-4,7-8,11-12,15H,5-6,9-10,13H2
• InChIKey: DXBZYDLDLSGUDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.193559
• LogD (pH = 7.4): 3.3069844
• Log P: 3.3087003
• 摩尔折射率: 106.603 cm^3
• 极化性: 40.09191 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -5.68
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5