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

• ChemBase编号: 759182
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)N)cnc(c2cc(CN3CCOCC3)ccc2)cc1
• Canonical SMILES: NC(=O)c1ccc(nc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H19N3O2/c18-17(21)15-4-5-16(19-11-15)14-3-1-2-13(10-14)12-20-6-8-22-9-7-20/h1-5,10-11H,6-9,12H2,(H2,18,21)
• InChIKey: HTROTDHYGCLXBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.505985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12956607
• LogD (pH = 7.4): 1.2220485
• Log P: 1.3621857
• 摩尔折射率: 85.3609 cm^3
• 极化性: 33.914837 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: 1.64
• LOG S: -2.77
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4