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

• ChemBase编号: 828674
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C2CCCCC2)cccn1
• Canonical SMILES: O=C(C1CCCCC1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H29N5O/c28-22(18-7-2-1-3-8-18)25-17-19-9-6-12-24-21(19)27-15-13-26(14-16-27)20-10-4-5-11-23-20/h4-6,9-12,18H,1-3,7-8,13-17H2,(H,25,28)
• InChIKey: ZOEYYWLQAGIQIB-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)cyclohexanecarboxamide
• IUPAC传统名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.264348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0844095
• LogD (pH = 7.4): 3.566261
• Log P: 3.631217
• 摩尔折射率: 112.4678 cm^3
• 极化性: 42.24984 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: 2.59
• LOG S: -5.78
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5