2-methyl-N-(2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridin-3-yl)propanamide

• ChemBase编号: 694034
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N(C(=O)C(C)C)c1c(nccc1)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: O=C(C(C)C)Nc1cccnc1c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)21(25)23-19-5-4-10-22-20(19)18-8-6-17(7-9-18)16(3)24-11-13-26-14-12-24/h4-10,15-16H,11-14H2,1-3H3,(H,23,25)
• InChIKey: PQXNGNNZOBQCAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridin-3-yl)propanamide
• IUPAC传统名: 2-methyl-N-(2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridin-3-yl)propanamide
• 别名: 2-methyl-N-{2-[4-(1-morpholin-4-ylethyl)phenyl]pyridin-3-yl}propanamide

理论计算性质

JChem

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.320256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4773147
• LogD (pH = 7.4): 3.0934205
• Log P: 3.409353
• 摩尔折射率: 104.7657 cm^3
• 极化性: 41.506374 Å^3

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.87