6-[3-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 475861
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1c(C(=O)N)cccc1c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: NC(=O)c1cccc(n1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H19N3O2/c18-17(21)16-6-2-5-15(19-16)14-4-1-3-13(11-14)12-20-7-9-22-10-8-20/h1-6,11H,7-10,12H2,(H2,18,21)
• InChIKey: IVMKSYRNMYIYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: 6-[3-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide
• 别名: 6-[3-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.421531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24925902
• LogD (pH = 7.4): 1.6056199
• Log P: 1.748036
• 摩尔折射率: 84.9889 cm^3
• 极化性: 33.91998 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.1
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4