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

• ChemBase编号: 592446
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(c(C(=O)N)cccn1)Oc1c(c(CN2CCCC2)ccc1)F
• Canonical SMILES: Fc1c(cccc1Oc1ncccc1C(=O)N)CN1CCCC1
• InChI: InChI=1S/C17H18FN3O2/c18-15-12(11-21-9-1-2-10-21)5-3-7-14(15)23-17-13(16(19)22)6-4-8-20-17/h3-8H,1-2,9-11H2,(H2,19,22)
• InChIKey: KQXIETWXBHACLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.469354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.076722935
• LogD (pH = 7.4): 1.6518321
• Log P: 2.1908545
• 摩尔折射率: 85.8339 cm^3
• 极化性: 32.275795 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: 1.35
• LOG S: -2.65
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5