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

• ChemBase编号: 857778
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H33N3O3/c1-3-30-24-7-5-4-6-21(24)17-27-14-13-26(18-23(27)12-15-28)16-20-8-10-22(11-9-20)25-19(2)29/h4-11,23,28H,3,12-18H2,1-2H3,(H,25,29)
• InChIKey: STDBWQHNQMVCPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16331029
• LogD (pH = 7.4): 1.6060828
• Log P: 2.3527071
• 摩尔折射率: 122.1661 cm^3
• 极化性: 46.83497 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 3.24
• LOG S: -1.56
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7