2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-4-carboxamide

• ChemBase编号: 726621
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H21N3O3/c1-23-15-4-2-3-13(9-15)10-16-12-21(7-8-24-16)17-11-14(18(19)22)5-6-20-17/h2-6,9,11,16H,7-8,10,12H2,1H3,(H2,19,22)
• InChIKey: LXEHMJWIQITKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-4-carboxamide
• 别名: 2-[2-(3-methoxybenzyl)-4-morpholinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.85086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9445884
• LogD (pH = 7.4): 2.0046191
• Log P: 2.0054448
• 摩尔折射率: 92.2971 cm^3
• 极化性: 34.618156 Å^3
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.9
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 5