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

• ChemBase编号: 835940
• 分子式: C24H29N3OS
• 平均质量: 407.57156
• 单一同位素质量: 407.20313356
• SMILES: c1(ncc(s1)CN1CC(N(CCc2ccccc2)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C24H29N3OS/c28-16-12-22-18-26(14-15-27(22)13-11-20-7-3-1-4-8-20)19-23-17-25-24(29-23)21-9-5-2-6-10-21/h1-10,17,22,28H,11-16,18-19H2
• InChIKey: LSHMMYOHQJABAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(2-phenylethyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4120586
• LogD (pH = 7.4): 3.1864517
• Log P: 4.0205235
• 摩尔折射率: 130.9404 cm^3
• 极化性: 47.442642 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -3.53
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8