3-({[1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 721368
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(c(ccc1F)C)Cl
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCCC(C1)OCc1cccnc1)Cl)C
• InChI: InChI=1S/C19H20ClFN2O2/c1-13-6-7-16(21)17(18(13)20)19(24)23-9-3-5-15(11-23)25-12-14-4-2-8-22-10-14/h2,4,6-8,10,15H,3,5,9,11-12H2,1H3
• InChIKey: ZEMIKFWTBZCHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-({[1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3966477
• LogD (pH = 7.4): 3.4559705
• Log P: 3.456796
• 摩尔折射率: 95.7026 cm^3
• 极化性: 36.222836 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.13
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4