1-hydroxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 773318
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C2(O)CCCC2)cccn1
• Canonical SMILES: O=C(C1(O)CCCC1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H27N5O2/c27-20(21(28)8-2-3-9-21)24-16-17-6-5-11-23-19(17)26-14-12-25(13-15-26)18-7-1-4-10-22-18/h1,4-7,10-11,28H,2-3,8-9,12-16H2,(H,24,27)
• InChIKey: BOAMDPVDYAKOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-hydroxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopentane-1-carboxamide
• 别名: 1-hydroxy-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.747888
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.73651487
• LogD (pH = 7.4): 2.2183583
• Log P: 2.2833157
• 摩尔折射率: 109.4208 cm^3
• 极化性: 41.03541 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 0.26
• LOG S: -3.51
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5