5-chloro-2-(4-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 613936
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(N2CCN(Cc3cc(OCC=C)ccc3)CC2)ncc(cn1)Cl
• Canonical SMILES: C=CCOc1cccc(c1)CN1CCN(CC1)c1ncc(cn1)Cl
• InChI: InChI=1S/C18H21ClN4O/c1-2-10-24-17-5-3-4-15(11-17)14-22-6-8-23(9-7-22)18-20-12-16(19)13-21-18/h2-5,11-13H,1,6-10,14H2
• InChIKey: NAHWCGZBSYTREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(4-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-chloro-2-(4-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-{4-[3-(allyloxy)benzyl]piperazin-1-yl}-5-chloropyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9822177
• LogD (pH = 7.4): 3.410039
• Log P: 3.5857813
• 摩尔折射率: 98.1903 cm^3
• 极化性: 37.119457 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6