3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-2-(morpholin-4-yl)quinoline

• ChemBase编号: 343088
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c(cc2c(n1)cccc2)CN1CC=C(CC1)C)N1CCOCC1
• Canonical SMILES: CC1=CCN(CC1)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C20H25N3O/c1-16-6-8-22(9-7-16)15-18-14-17-4-2-3-5-19(17)21-20(18)23-10-12-24-13-11-23/h2-6,14H,7-13,15H2,1H3
• InChIKey: YETFKZFSRYRRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-2-(morpholin-4-yl)quinoline
• IUPAC传统名: 3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-2-(morpholin-4-yl)quinoline
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]-2-morpholin-4-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83239114
• LogD (pH = 7.4): 2.61181
• Log P: 3.4440114
• 摩尔折射率: 99.7252 cm^3
• 极化性: 38.903755 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.9
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3