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

• ChemBase编号: 407900
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: n1c(N2CCN(Cc3c(F)cccc3)CCC2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C18H20FN3O2/c19-15-6-2-1-5-14(15)13-21-9-4-10-22(12-11-21)17-8-3-7-16(20-17)18(23)24/h1-3,5-8H,4,9-13H2,(H,23,24)
• InChIKey: DLIAEPLXGJDVSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.3
• 极化表面积: 56.67 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 1.591259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1897833
• LogD (pH = 7.4): 0.5197367
• Log P: 0.55726975
• 摩尔折射率: 91.2719 cm^3
• 极化性: 34.014427 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4