3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one

• ChemBase编号: 822766
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C17H25N3O2S/c1-13-4-7-19(8-5-13)16(21)11-15-17(22)18-6-9-20(15)12-14-3-2-10-23-14/h2-3,10,13,15H,4-9,11-12H2,1H3,(H,18,22)
• InChIKey: QJFLPZKPCINRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-4-(2-thienylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.19391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25178763
• LogD (pH = 7.4): 1.2082978
• Log P: 1.2554629
• 摩尔折射率: 91.1606 cm^3
• 极化性: 35.42376 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.33
• LOG S: -1.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4