2-[1-(1-methylpiperidin-4-yl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 366021
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(CN(Cc2c(OCC=C)cccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccccc1OCC=C
• InChI: InChI=1S/C22H35N3O2/c1-3-16-27-22-7-5-4-6-19(22)17-24-13-14-25(21(18-24)10-15-26)20-8-11-23(2)12-9-20/h3-7,20-21,26H,1,8-18H2,2H3
• InChIKey: HIRUFTJPSUKHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-[4-[2-(allyloxy)benzyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4994287
• LogD (pH = 7.4): -0.36582962
• Log P: 1.7917717
• 摩尔折射率: 112.5557 cm^3
• 极化性: 43.98507 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -0.73
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8