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

• ChemBase编号: 690570
• 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)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H26N4O2/c1-24-9-11-25(12-10-24)14-16-5-2-3-8-19(16)27-21-17(20(22)26)13-15-6-4-7-18(15)23-21/h2-3,5,8,13H,4,6-7,9-12,14H2,1H3,(H2,22,26)
• InChIKey: AFKYBNAJSREJJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15254344
• LogD (pH = 7.4): 1.617289
• Log P: 2.3710763
• 摩尔折射率: 106.584 cm^3
• 极化性: 40.60584 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
• Acid pKa: 12.811536

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.89
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5