1-{2-[(E)-2-cyclohexylethenyl]pyridine-4-carbonyl}-4-methylpiperazine

• ChemBase编号: 351770
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(/C=C/C2CCCCC2)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)/C=C/C1CCCCC1
• InChI: InChI=1S/C19H27N3O/c1-21-11-13-22(14-12-21)19(23)17-9-10-20-18(15-17)8-7-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3/b8-7+
• InChIKey: JSCAYHKFAKSNKE-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(E)-2-cyclohexylethenyl]pyridine-4-carbonyl}-4-methylpiperazine
• IUPAC传统名: 1-{2-[(E)-2-cyclohexylethenyl]pyridine-4-carbonyl}-4-methylpiperazine
• 别名: 1-{2-[(E)-2-cyclohexylvinyl]isonicotinoyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5643853
• LogD (pH = 7.4): 2.7670882
• Log P: 2.8592515
• 摩尔折射率: 94.8861 cm^3
• 极化性: 36.110962 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3