2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 435378
• 分子式: C21H26ClN3OS
• 平均质量: 403.96864
• 单一同位素质量: 403.14851115
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C21H26ClN3OS/c1-15-18-3-2-4-19(22)21(18)23-20(15)13-24-7-8-25(17(12-24)5-9-26)11-16-6-10-27-14-16/h2-4,6,10,14,17,23,26H,5,7-9,11-13H2,1H3
• InChIKey: RHWSHJHHSLRDFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.480463
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.373064
• LogD (pH = 7.4): 3.1364934
• Log P: 3.8325312
• 摩尔折射率: 114.0071 cm^3
• 极化性: 45.092598 Å^3
• 极化表面积: 42.5 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: 3
• 质子供体: 2
• Log P: 4.74
• LOG S: -3.7
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6