2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 328798
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: n1c(sc2c1cccc2)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C24H31N3O2S/c1-17-18(2)22(29-3)9-8-19(17)14-27-12-11-26(15-20(27)10-13-28)16-24-25-21-6-4-5-7-23(21)30-24/h4-9,20,28H,10-16H2,1-3H3
• InChIKey: VHAXPWYWYZNKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1,3-benzothiazol-2-ylmethyl)-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): 1.8201469
• LogD (pH = 7.4): 3.524673
• Log P: 3.998424
• 摩尔折射率: 123.0346 cm^3
• 极化性: 48.953632 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -2.9
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6