N-(prop-2-en-1-yl)-2-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}aniline

• ChemBase编号: 619088
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(c1c(NCC=C)cccc1)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C21H26N4O/c1-2-10-23-20-6-4-3-5-19(20)21(26)25-16-14-24(15-17-25)13-9-18-7-11-22-12-8-18/h2-8,11-12,23H,1,9-10,13-17H2
• InChIKey: RLABRLQESJBNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-2-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}aniline
• IUPAC传统名: N-(prop-2-en-1-yl)-2-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}aniline
• 别名: N-allyl-2-{[4-(2-pyridin-4-ylethyl)piperazin-1-yl]carbonyl}aniline

理论计算性质

JChem

• Acid pKa: 17.929356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.361233
• LogD (pH = 7.4): 2.6648448
• Log P: 2.7678478
• 摩尔折射率: 107.5471 cm^3
• 极化性: 40.05616 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.71
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7