N-methyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-2-carboxamide

• ChemBase编号: 735957
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c(C(=O)NC)cccc1c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CNC(=O)c1cccc(n1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H23N3O2/c1-14(22-10-12-24-13-11-22)15-6-8-16(9-7-15)17-4-3-5-18(21-17)19(23)20-2/h3-9,14H,10-13H2,1-2H3,(H,20,23)
• InChIKey: PQMXXYINHTULRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-2-carboxamide
• IUPAC传统名: N-methyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-2-carboxamide
• 别名: N-methyl-6-[4-(1-morpholin-4-ylethyl)phenyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.788529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44432676
• LogD (pH = 7.4): 2.0610623
• Log P: 2.388287
• 摩尔折射率: 94.3044 cm^3
• 极化性: 37.608936 Å^3
• 极化表面积: 54.46 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: 0.99
• LOG S: -2.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4