5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 695241
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)N)cc(c2ccc(C(N3CCOCC3)C)cc2)cnc1
• Canonical SMILES: CC(c1ccc(cc1)c1cncc(c1)C(=O)N)N1CCOCC1
• InChI: InChI=1S/C18H21N3O2/c1-13(21-6-8-23-9-7-21)14-2-4-15(5-3-14)16-10-17(18(19)22)12-20-11-16/h2-5,10-13H,6-9H2,1H3,(H2,19,22)
• InChIKey: BAPSQHJMQVHBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: 5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-3-carboxamide
• 别名: 5-[4-(1-morpholin-4-ylethyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.564194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62230223
• LogD (pH = 7.4): 1.0259981
• Log P: 1.3929104
• 摩尔折射率: 90.1517 cm^3
• 极化性: 35.757732 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: 1.74
• LOG S: -2.96
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4