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

• ChemBase编号: 746236
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(C2CCN(Cc3c4c(ncc3)cccc4)CC2)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H29N3O/c1-17(24-12-14-25-15-13-24)18-7-10-23(11-8-18)16-19-6-9-22-21-5-3-2-4-20(19)21/h2-6,9,17-18H,7-8,10-16H2,1H3
• InChIKey: INRXGXNEBAVSSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -2.1050569E-4
• Log P: 2.7577786
• 摩尔折射率: 102.2844 cm^3
• 极化性: 41.393963 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.100971

Provided by Chembridge

• Log P: 2.83
• LOG S: -3.08
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0