1-cycloheptanecarbonyl-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 335641
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(C(=O)NCc2ccncc2)CNCC1)C(=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)C1CCCCCC1)NCc1ccncc1
• InChI: InChI=1S/C19H28N4O2/c24-18(22-13-15-7-9-20-10-8-15)17-14-21-11-12-23(17)19(25)16-5-3-1-2-4-6-16/h7-10,16-17,21H,1-6,11-14H2,(H,22,24)
• InChIKey: MCLUZUIYSNWVAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptanecarbonyl-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-cycloheptanecarbonyl-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-(cycloheptylcarbonyl)-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.179103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6298141
• LogD (pH = 7.4): 0.88438815
• Log P: 1.05268
• 摩尔折射率: 95.8224 cm^3
• 极化性: 37.69648 Å^3
• 极化表面积: 74.33 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: 1.51
• LOG S: -1.7
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4