4-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline

• ChemBase编号: 635977
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H29N3O/c1-16-15-21(22-20-6-4-3-5-19(16)20)24-9-7-18(8-10-24)17(2)23-11-13-25-14-12-23/h3-6,15,17-18H,7-14H2,1-2H3
• InChIKey: ZMBLYQABHDIFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline
• IUPAC传统名: 4-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline
• 别名: 4-methyl-2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3156612
• LogD (pH = 7.4): 2.9807758
• Log P: 4.032305
• 摩尔折射率: 103.525 cm^3
• 极化性: 40.906204 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: 2.17
• LOG S: -2.52
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3