2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 675289
• 分子式: C22H25ClN4OS
• 平均质量: 428.9781
• 单一同位素质量: 428.14376012
• SMILES: N1(C(CN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN4OS/c23-20-3-1-19(2-4-20)22-24-11-18(12-25-22)13-26-7-8-27(21(15-26)5-9-28)14-17-6-10-29-16-17/h1-4,6,10-12,16,21,28H,5,7-9,13-15H2
• InChIKey: KVONAJJTDVDSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-1-(3-thienylmethyl)-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): 1.2848338
• LogD (pH = 7.4): 3.0362165
• Log P: 3.6267357
• 摩尔折射率: 130.0773 cm^3
• 极化性: 46.592033 Å^3
• 极化表面积: 52.49 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: 3.79
• LOG S: -2.74
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7