1-(4-methoxyphenyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-one

• ChemBase编号: 653964
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: N1(C(=O)CN(Cc2sc(cc2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(s1)C
• InChI: InChI=1S/C17H20N2O2S/c1-13-3-8-16(22-13)11-18-9-10-19(17(20)12-18)14-4-6-15(21-2)7-5-14/h3-8H,9-12H2,1-2H3
• InChIKey: UQGSQTGEYXZOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-4-[(5-methyl-2-thienyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.537638
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0784523
• LogD (pH = 7.4): 2.8891048
• Log P: 2.9205399
• 摩尔折射率: 88.5189 cm^3
• 极化性: 34.052025 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4