2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 417543
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H26N4O2/c1-14-13-24(16-6-8-17(27-2)9-7-16)10-11-25(14)21-18(20(22)26)12-15-4-3-5-19(15)23-21/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H2,22,26)
• InChIKey: RNSBSTXZBZCCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.049922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.604556
• LogD (pH = 7.4): 3.1721153
• Log P: 3.1874602
• 摩尔折射率: 107.6096 cm^3
• 极化性: 39.776142 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.28
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4