6-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 666232
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(c2cc(c(cc2)F)CO)cc1
• Canonical SMILES: OCc1cc(ccc1F)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C21H20FN3O2/c22-19-8-6-15(12-17(19)14-26)20-9-7-16(13-25-20)21(27)24-11-3-5-18-4-1-2-10-23-18/h1-2,4,6-10,12-13,26H,3,5,11,14H2,(H,24,27)
• InChIKey: SOBQOAXVOJJMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[4-fluoro-3-(hydroxymethyl)phenyl]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.845068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3034086
• LogD (pH = 7.4): 2.351613
• Log P: 2.3522642
• 摩尔折射率: 101.0606 cm^3
• 极化性: 39.53226 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.0
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7