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

• ChemBase编号: 794849
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C18H20FN3O2/c1-13-3-8-16(18(23)24)17(20-13)22-10-2-9-21(11-12-22)15-6-4-14(19)5-7-15/h3-8H,2,9-12H2,1H3,(H,23,24)
• InChIKey: UJKBHORCGPLVLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5376732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0483239
• LogD (pH = 7.4): 0.6726767
• Log P: 1.0394789
• 摩尔折射率: 92.1213 cm^3
• 极化性: 33.56399 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.74
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3