2-[4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 439823
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C(CN(Cc2cc(OCCN(C)C)ccc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cccc(c1)OCCN(C)C
• InChI: InChI=1S/C22H37N3O2/c1-19(2)8-10-25-12-11-24(18-21(25)9-14-26)17-20-6-5-7-22(16-20)27-15-13-23(3)4/h5-8,16,21,26H,9-15,17-18H2,1-4H3
• InChIKey: AGDXUJOKRDNERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-{3-[2-(dimethylamino)ethoxy]benzyl}-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.437535
• LogD (pH = 7.4): 0.0142739955
• Log P: 2.4136064
• 摩尔折射率: 115.0792 cm^3
• 极化性: 44.72073 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -0.46
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9