4-(1-acetylpiperidine-4-carbonyl)-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one

• ChemBase编号: 406536
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: N1(C(=O)CN(C(=O)C2CCN(C(=O)C)CC2)CC1C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H27N3O3S/c1-14-12-22(20(26)16-8-10-21(11-9-16)15(2)24)13-19(25)23(14)17-6-4-5-7-18(17)27-3/h4-7,14,16H,8-13H2,1-3H3
• InChIKey: BDGBRVHMZBPRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-acetylpiperidine-4-carbonyl)-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• IUPAC传统名: 4-(1-acetylpiperidine-4-carbonyl)-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• 别名: 4-[(1-acetyl-4-piperidinyl)carbonyl]-6-methyl-1-[2-(methylthio)phenyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.257727
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78020203
• LogD (pH = 7.4): 0.78020245
• Log P: 0.78020245
• 摩尔折射率: 106.9433 cm^3
• 极化性: 41.327087 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.15
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2