1-(3-{[bis(prop-2-en-1-yl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 455857
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC(COc2cc(CN(CC=C)CC=C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: C=CCN(Cc1cccc(c1)OCC(CN1CCN(CC1)CC)O)CC=C
• InChI: InChI=1S/C22H35N3O2/c1-4-10-24(11-5-2)17-20-8-7-9-22(16-20)27-19-21(26)18-25-14-12-23(6-3)13-15-25/h4-5,7-9,16,21,26H,1-2,6,10-15,17-19H2,3H3
• InChIKey: WBIANEFNEFUAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[bis(prop-2-en-1-yl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(3-{[bis(prop-2-en-1-yl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-{3-[(diallylamino)methyl]phenoxy}-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4213505
• LogD (pH = 7.4): 1.1151322
• Log P: 2.811708
• 摩尔折射率: 114.1696 cm^3
• 极化性: 44.484123 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -0.97
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 11