3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one

• ChemBase编号: 763916
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)c1ccccc1)Cc1cccs1
• InChI: InChI=1S/C22H27N3O2S/c26-21(24-11-8-18(9-12-24)17-5-2-1-3-6-17)15-20-22(27)23-10-13-25(20)16-19-7-4-14-28-19/h1-7,14,18,20H,8-13,15-16H2,(H,23,27)
• InChIKey: SKXDTONSXBQLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-4-(thiophen-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-4-(2-thienylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.02901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3855914
• LogD (pH = 7.4): 2.3420987
• Log P: 2.3892667
• 摩尔折射率: 111.2556 cm^3
• 极化性: 43.157124 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -2.86
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5