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

• ChemBase编号: 419597
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H24N4O2/c1-19-6-7-20(10-12(19)5-8-21)16-13(15(17)22)9-11-3-2-4-14(11)18-16/h9,12,21H,2-8,10H2,1H3,(H2,17,22)
• InChIKey: LJQGVRTXVYHGSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6146233
• LogD (pH = 7.4): 0.1026807
• Log P: 0.46706095
• 摩尔折射率: 87.057 cm^3
• 极化性: 32.368237 Å^3
• 极化表面积: 82.69 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.76
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4