2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 322913
• 分子式: C19H20F2N2O
• 平均质量: 330.3717064
• 单一同位素质量: 330.15436971
• SMILES: c1(C(=O)C2CN(Cc3nc(ccc3)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1cccc(n1)C)F
• InChI: InChI=1S/C19H20F2N2O/c1-13-4-2-6-16(22-13)12-23-9-3-5-14(11-23)19(24)17-10-15(20)7-8-18(17)21/h2,4,6-8,10,14H,3,5,9,11-12H2,1H3
• InChIKey: BWGCHLSUUDZKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: (2,5-difluorophenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.428982
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1718614
• LogD (pH = 7.4): 3.1309333
• Log P: 3.1784732
• 摩尔折射率: 88.9909 cm^3
• 极化性: 33.857445 Å^3
• 极化表面积: 33.2 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: 3.07
• LOG S: -3.44
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4