2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 828700
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(CN(CC1)CC(C)C)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)CC(C)C
• InChI: InChI=1S/C19H32N2O3/c1-15(2)12-20-6-7-21(17(14-20)5-8-22)13-16-9-18(23-3)11-19(10-16)24-4/h9-11,15,17,22H,5-8,12-14H2,1-4H3
• InChIKey: RLQLWQRPEPOBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-isobutyl-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): -1.0509268
• LogD (pH = 7.4): 0.56885207
• Log P: 2.1203475
• 摩尔折射率: 98.1493 cm^3
• 极化性: 38.561443 Å^3
• 极化表面积: 45.17 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: 3.4
• LOG S: -0.92
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5