1-[3-({4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 470860
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H32N2O3/c1-3-29-24-9-7-20(8-10-24)17-26-13-12-25(18-23(26)11-14-27)16-21-5-4-6-22(15-21)19(2)28/h4-10,15,23,27H,3,11-14,16-18H2,1-2H3
• InChIKey: AXYAZPQFQDYBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethanone
• 别名: 1-(3-{[4-(4-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.684581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80127305
• LogD (pH = 7.4): 2.3837218
• Log P: 2.6726444
• 摩尔折射率: 117.7059 cm^3
• 极化性: 45.696846 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -1.5
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7