2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 358397
• 分子式: C23H35N3O2S
• 平均质量: 417.6079
• 单一同位素质量: 417.24499838
• SMILES: n1c(csc1CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C23H35N3O2S/c1-16(2)21-15-29-23(24-21)14-25-9-10-26(20(13-25)8-11-27)12-19-6-7-22(28-5)18(4)17(19)3/h6-7,15-16,20,27H,8-14H2,1-5H3
• InChIKey: VZNFOSGCHUFNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-(4-methoxy-2,3-dimethylbenzyl)-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): 1.6616999
• LogD (pH = 7.4): 3.3808463
• Log P: 3.8918831
• 摩尔折射率: 120.9652 cm^3
• 极化性: 46.856277 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: 4.36
• LOG S: -2.91
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6