N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-1-methylpiperidine-2-carboxamide

• ChemBase编号: 637834
• 分子式: C28H36N4O5
• 平均质量: 508.60924
• 单一同位素质量: 508.26857027
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)C1N(C)CCCC1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1CCCCN1C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C28H36N4O5/c1-30-11-5-4-8-23(30)28(33)32(19-21-7-6-14-37-21)18-20-17-22-24(34-2)9-10-25(35-3)26(22)29-27(20)31-12-15-36-16-13-31/h6-7,9-10,14,17,23H,4-5,8,11-13,15-16,18-19H2,1-3H3
• InChIKey: QIVJWFSDEOUNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-1-methylpiperidine-2-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3737776
• LogD (pH = 7.4): 2.9425294
• Log P: 3.2063906
• 摩尔折射率: 141.856 cm^3
• 极化性: 55.480137 Å^3
• 极化表面积: 80.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.54
• LOG S: -2.26
• 极化表面积: 80.51 Å^2
• 可自由旋转的化学键: 6