1-(4-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 447295
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2cc(sc2)C(=O)C)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-11-21(17-6-4-5-7-18(17)23-3)9-8-20(14)12-16-10-19(15(2)22)24-13-16/h4-7,10,13-14H,8-9,11-12H2,1-3H3
• InChIKey: FPWORZSIZXCTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91375
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3823345
• LogD (pH = 7.4): 3.3355796
• Log P: 3.382315
• 摩尔折射率: 99.324 cm^3
• 极化性: 37.825977 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.13
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5