6-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 558693
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(c(c(Oc2ncc(C(=O)N)cc2)ccc1)F)CN1CCCC1
• Canonical SMILES: Fc1c(cccc1CN1CCCC1)Oc1ccc(cn1)C(=O)N
• InChI: InChI=1S/C17H18FN3O2/c18-16-13(11-21-8-1-2-9-21)4-3-5-14(16)23-15-7-6-12(10-20-15)17(19)22/h3-7,10H,1-2,8-9,11H2,(H2,19,22)
• InChIKey: UJQYLCYCIYCKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC传统名: 6-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• 别名: 6-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.462135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09800594
• LogD (pH = 7.4): 1.6355433
• Log P: 2.1908545
• 摩尔折射率: 85.8339 cm^3
• 极化性: 32.27343 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: 1.79
• LOG S: -3.03
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5