ethyl 4-(3-{[(thiophen-2-ylmethyl)amino]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 566399
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(nc2c(cc1CNCc1sccc1)cc1c(c2)CCC1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc3CCCc3cc2cc1CNCc1cccs1
• InChI: InChI=1S/C25H30N4O2S/c1-2-31-25(30)29-10-8-28(9-11-29)24-21(16-26-17-22-7-4-12-32-22)14-20-13-18-5-3-6-19(18)15-23(20)27-24/h4,7,12-15,26H,2-3,5-6,8-11,16-17H2,1H3
• InChIKey: FKHHWIKTRJZHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[(thiophen-2-ylmethyl)amino]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{[(thiophen-2-ylmethyl)amino]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(3-{[(2-thienylmethyl)amino]methyl}-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4713402
• LogD (pH = 7.4): 4.2298646
• Log P: 5.0869036
• 摩尔折射率: 129.0466 cm^3
• 极化性: 50.224506 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -7.03
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5