1-(3-methoxyphenyl)-6-methyl-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-one

• ChemBase编号: 427116
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(C(=O)CN(Cc2c(ccs2)C)CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)Cc1sccc1C
• InChI: InChI=1S/C18H22N2O2S/c1-13-7-8-23-17(13)11-19-10-14(2)20(18(21)12-19)15-5-4-6-16(9-15)22-3/h4-9,14H,10-12H2,1-3H3
• InChIKey: VTEWEVBKZUHFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-[(3-methyl-2-thienyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.504265
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.955491
• LogD (pH = 7.4): 3.121184
• Log P: 3.2046754
• 摩尔折射率: 92.9226 cm^3
• 极化性: 35.88923 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: 4.68
• LOG S: -2.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3