3-({[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 609169
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCC(CC1)OCc1cccnc1)F)F
• InChI: InChI=1S/C19H20F2N2O3/c1-25-16-5-4-15(20)18(21)17(16)19(24)23-9-6-14(7-10-23)26-12-13-3-2-8-22-11-13/h2-5,8,11,14H,6-7,9-10,12H2,1H3
• InChIKey: XWOZFJHIVXQPCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(2,3-difluoro-6-methoxybenzoyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-({[1-(2,3-difluoro-6-methoxybenzoyl)-4-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8068085
• LogD (pH = 7.4): 1.8661323
• Log P: 1.8669577
• 摩尔折射率: 92.757 cm^3
• 极化性: 34.813007 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.71
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5