1-(4-methoxyphenyl)-3-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-one

• ChemBase编号: 644680
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: C1(=O)N(CCN(C1C)Cc1sc(cc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H22N2O2S/c1-13-4-9-17(23-13)12-19-10-11-20(18(21)14(19)2)15-5-7-16(22-3)8-6-15/h4-9,14H,10-12H2,1-3H3
• InChIKey: YNDVTPJDXWCBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[(5-methyl-2-thienyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.566088
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.411469
• LogD (pH = 7.4): 3.432976
• Log P: 3.489304
• 摩尔折射率: 93.0128 cm^3
• 极化性: 35.892033 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: 3.07
• LOG S: -4.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4