4-(4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 521964
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C25H32N2O3/c1-30-25-7-4-6-23(17-25)19-27-14-13-26(20-24(27)12-16-29)18-22-10-8-21(9-11-22)5-2-3-15-28/h4,6-11,17,24,28-29H,3,12-16,18-20H2,1H3
• InChIKey: PZWOKFQLZJDTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.42827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1126821
• LogD (pH = 7.4): 1.8874112
• Log P: 2.7533443
• 摩尔折射率: 119.7573 cm^3
• 极化性: 46.999966 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 3.04
• LOG S: -2.02
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9