5-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 861760
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)N)cc(c2cc(CN3CCOCC3)ccc2)cnc1
• Canonical SMILES: NC(=O)c1cncc(c1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H19N3O2/c18-17(21)16-9-15(10-19-11-16)14-3-1-2-13(8-14)12-20-4-6-22-7-5-20/h1-3,8-11H,4-7,12H2,(H2,18,21)
• InChIKey: RVILTEWQYLBGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
• 别名: 5-[3-(morpholin-4-ylmethyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.563093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5893755
• LogD (pH = 7.4): 0.8136899
• Log P: 0.97633535
• 摩尔折射率: 85.7329 cm^3
• 极化性: 33.91364 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: 1.43
• LOG S: -2.59
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4