1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(pyridin-4-yl)piperazine

• ChemBase编号: 367300
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(c2ccncc2)CCN(Cc2cc(c(cc2)OC)CC=C)CC1
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H25N3O/c1-3-4-18-15-17(5-6-20(18)24-2)16-22-11-13-23(14-12-22)19-7-9-21-10-8-19/h3,5-10,15H,1,4,11-14,16H2,2H3
• InChIKey: NIXKZOCSKOXVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(pyridin-4-yl)piperazine
• 别名: 1-(3-allyl-4-methoxybenzyl)-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46868616
• LogD (pH = 7.4): 2.222274
• Log P: 3.3761094
• 摩尔折射率: 99.7429 cm^3
• 极化性: 37.985847 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.42
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6