2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 371895
• 分子式: C17H17ClFN3O2
• 平均质量: 349.7871832
• 单一同位素质量: 349.0993327
• SMILES: c1(c(cc(Oc2c(C(=O)N)cccn2)cc1F)Cl)CN1CCCC1
• Canonical SMILES: Fc1cc(cc(c1CN1CCCC1)Cl)Oc1ncccc1C(=O)N
• InChI: InChI=1S/C17H17ClFN3O2/c18-14-8-11(24-17-12(16(20)23)4-3-5-21-17)9-15(19)13(14)10-22-6-1-2-7-22/h3-5,8-9H,1-2,6-7,10H2,(H2,20,23)
• InChIKey: GDJAAJNPXZXUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• 别名: 2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.482909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2417104
• LogD (pH = 7.4): 2.635889
• Log P: 2.7948992
• 摩尔折射率: 90.6387 cm^3
• 极化性: 34.200653 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: 1.8
• LOG S: -3.29
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5