2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 763283
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCCN(CC1)Cc1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H22FN3O2/c1-14-7-8-16(19(24)25)18(21-14)23-10-4-9-22(11-12-23)13-15-5-2-3-6-17(15)20/h2-3,5-8H,4,9-13H2,1H3,(H,24,25)
• InChIKey: VWZRTFVTEGPBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxylic acid
• 别名: 2-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Log P: 0.28539857
• 摩尔折射率: 96.2354 cm^3
• 极化性: 35.7707 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.471147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24687786
• LogD (pH = 7.4): 0.2558617

Provided by Chembridge

• Log P: 2.4
• LOG S: -3.75
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1