1-(4-methoxyphenyl)-3-methyl-4-[(4-methylpiperidin-1-yl)sulfonyl]piperazin-2-one

• ChemBase编号: 795565
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)c1ccc(cc1)OC)C)N1CCC(CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)S(=O)(=O)N1CCC(CC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-14-8-10-19(11-9-14)26(23,24)21-13-12-20(18(22)15(21)2)16-4-6-17(25-3)7-5-16/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: BGFIAWXSGOXRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[(4-methylpiperidin-1-yl)sulfonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-(4-methylpiperidin-1-ylsulfonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[(4-methyl-1-piperidinyl)sulfonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.892684
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0567042
• LogD (pH = 7.4): 1.0567048
• Log P: 1.0567049
• 摩尔折射率: 99.5849 cm^3
• 极化性: 39.71155 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.71
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2