1-(2-methylphenyl)-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazin-2-one

• ChemBase编号: 456231
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)CN(Cc2sc(cc2)C2OCCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C21H26N2O2S/c1-16-6-2-3-7-18(16)23-12-11-22(15-21(23)24)14-17-9-10-20(26-17)19-8-4-5-13-25-19/h2-3,6-7,9-10,19H,4-5,8,11-15H2,1H3
• InChIKey: GPLTVBDZPDFKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-2-piperazinone

理论计算性质

JChem

• 极化性: 40.707012 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
• Acid pKa: 17.53035
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3986607
• LogD (pH = 7.4): 3.8537395
• Log P: 3.864121
• 摩尔折射率: 105.204 cm^3

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.71