2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 372077
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 437.21369825
• SMILES: c1(ncc(s1)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H31N3O2S/c1-19-14-20(8-9-24(19)30-2)16-28-12-11-27(17-22(28)10-13-29)18-23-15-26-25(31-23)21-6-4-3-5-7-21/h3-9,14-15,22,29H,10-13,16-18H2,1-2H3
• InChIKey: XOVQJTBNKFCFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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): 1.7165713
• LogD (pH = 7.4): 3.4669864
• Log P: 4.0876126
• 摩尔折射率: 137.6898 cm^3
• 极化性: 49.939583 Å^3
• 极化表面积: 48.83 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: 4.64
• LOG S: -3.53
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7