2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 579131
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(N2CCN(Cc3c(cc4c(c3)CCC4)OC)CC2)cc(C(=O)N)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H26N4O2/c1-27-19-12-16-4-2-3-15(16)11-18(19)14-24-7-9-25(10-8-24)20-13-17(21(22)26)5-6-23-20/h5-6,11-13H,2-4,7-10,14H2,1H3,(H2,22,26)
• InChIKey: CMFZIRQBHHSJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• 别名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.853501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0478249
• LogD (pH = 7.4): 2.527249
• Log P: 2.7303221
• 摩尔折射率: 107.7287 cm^3
• 极化性: 40.15555 Å^3
• 极化表面积: 71.69 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: 1
• Log P: 2.45
• LOG S: -3.96
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5