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

• ChemBase编号: 439428
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: n1c(C(=O)O)c(ccc1N1CCN(Cc2ccc(F)cc2)CCC1)Cl
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C18H19ClFN3O2/c19-15-6-7-16(21-17(15)18(24)25)23-9-1-8-22(10-11-23)12-13-2-4-14(20)5-3-13/h2-7H,1,8-12H2,(H,24,25)
• InChIKey: VXHXZLOCYSPNGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9119097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1430076
• LogD (pH = 7.4): 1.0960249
• Log P: 1.1575688
• 摩尔折射率: 96.0767 cm^3
• 极化性: 35.950123 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.0
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4