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

• ChemBase编号: 523950
• 分子式: C21H23F2N3OS
• 平均质量: 403.4886264
• 单一同位素质量: 403.15298981
• SMILES: n1c(sc2c1cccc2)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H23F2N3OS/c22-17-6-5-15(11-18(17)23)12-26-9-8-25(13-16(26)7-10-27)14-21-24-19-3-1-2-4-20(19)28-21/h1-6,11,16,27H,7-10,12-14H2
• InChIKey: ASAYGHNWFSTXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8966215
• LogD (pH = 7.4): 3.2665439
• Log P: 3.4146564
• 摩尔折射率: 106.9218 cm^3
• 极化性: 42.199707 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.04
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6