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

• ChemBase编号: 315194
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C2CCCC2)cccn1
• Canonical SMILES: O=C(C1CCCC1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c27-21(17-6-1-2-7-17)24-16-18-8-5-11-23-20(18)26-14-12-25(13-15-26)19-9-3-4-10-22-19/h3-5,8-11,17H,1-2,6-7,12-16H2,(H,24,27)
• InChIKey: OZJDJWYLFBHJGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.21284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6398407
• LogD (pH = 7.4): 3.1216924
• Log P: 3.1866484
• 摩尔折射率: 107.8668 cm^3
• 极化性: 40.408176 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.42
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5