ethyl 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 619251
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-2-26-21(25)19-8-5-9-22-20(19)24-12-10-23(11-13-24)18-14-16-6-3-4-7-17(16)15-18/h3-9,18H,2,10-15H2,1H3
• InChIKey: KAHPDFKQXNVFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2122378
• LogD (pH = 7.4): 2.9888306
• Log P: 3.7782693
• 摩尔折射率: 103.8146 cm^3
• 极化性: 39.231224 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.28
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5