6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 567467
• 分子式: C17H17ClFN3O2
• 平均质量: 349.7871832
• 单一同位素质量: 349.0993327
• SMILES: c1(c(cc(cc1F)Oc1ncc(C(=O)N)cc1)Cl)CN1CCCC1
• Canonical SMILES: NC(=O)c1ccc(nc1)Oc1cc(F)c(c(c1)Cl)CN1CCCC1
• InChI: InChI=1S/C17H17ClFN3O2/c18-14-7-12(24-16-4-3-11(9-21-16)17(20)23)8-15(19)13(14)10-22-5-1-2-6-22/h3-4,7-9H,1-2,5-6,10H2,(H2,20,23)
• InChIKey: DPTTYUOHGHIMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• 别名: 6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.474679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2400836
• LogD (pH = 7.4): 2.635365
• Log P: 2.7948992
• 摩尔折射率: 90.6387 cm^3
• 极化性: 34.198322 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5