ethyl 1-(8-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate

• ChemBase编号: 456293
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: c1(nc2c(cc1CNCc1sccc1)cccc2C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(C)cccc2cc1CNCc1cccs1
• InChI: InChI=1S/C24H29N3O2S/c1-3-29-24(28)18-9-11-27(12-10-18)23-20(15-25-16-21-8-5-13-30-21)14-19-7-4-6-17(2)22(19)26-23/h4-8,13-14,18,25H,3,9-12,15-16H2,1-2H3
• InChIKey: JAMIZSWDIGFYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(8-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(8-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate
• 别名: ethyl 1-(8-methyl-3-{[(2-thienylmethyl)amino]methyl}-2-quinolinyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5248463
• LogD (pH = 7.4): 4.2670965
• Log P: 5.118339
• 摩尔折射率: 122.4127 cm^3
• 极化性: 48.06516 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6