N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 452410
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(c(C(=O)NCc2c(cc3c(c2)CCC3)OC)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C22H26N4O3/c1-29-18-13-16-7-5-6-15(16)12-17(18)14-25-21(27)19-20(24-9-8-23-19)22(28)26-10-3-2-4-11-26/h8-9,12-13H,2-7,10-11,14H2,1H3,(H,25,27)
• InChIKey: GQUVPMGUANHTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.428636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1067634
• LogD (pH = 7.4): 2.1067278
• Log P: 2.1067638
• 摩尔折射率: 109.9461 cm^3
• 极化性: 41.31228 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.9
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5