6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 689427
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(C(=O)N)cnc(Oc2c(cc(CN3CCCC3)cc2)F)cc1
• Canonical SMILES: Fc1cc(ccc1Oc1ccc(cn1)C(=O)N)CN1CCCC1
• InChI: InChI=1S/C17H18FN3O2/c18-14-9-12(11-21-7-1-2-8-21)3-5-15(14)23-16-6-4-13(10-20-16)17(19)22/h3-6,9-10H,1-2,7-8,11H2,(H2,19,22)
• InChIKey: KKUGJKJTPUVMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC传统名: 6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• 别名: 6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]nicotinamide

理论计算性质

JChem

• 极化性: 32.27353 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
• Acid pKa: 13.462289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3771918
• LogD (pH = 7.4): 1.3952365
• Log P: 2.1908545
• 摩尔折射率: 85.8339 cm^3

Provided by Chembridge

• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.03