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

• ChemBase编号: 482114
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(C(=O)CN(Cc2sc(cc2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1ccc(s1)C
• InChI: InChI=1S/C18H22N2O2S/c1-14-6-7-17(23-14)12-19-8-9-20(18(21)13-19)11-15-4-3-5-16(10-15)22-2/h3-7,10H,8-9,11-13H2,1-2H3
• InChIKey: VUHJLRVRIKXEAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.966621
• LogD (pH = 7.4): 2.9379444
• Log P: 2.9870546
• 摩尔折射率: 93.3539 cm^3
• 极化性: 35.90229 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: 2.64
• LOG S: -3.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5