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

• ChemBase编号: 334443
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)(O)c1ccccc1)Cc1cccs1
• InChI: InChI=1S/C22H27N3O3S/c26-20(24-11-8-22(28,9-12-24)17-5-2-1-3-6-17)15-19-21(27)23-10-13-25(19)16-18-7-4-14-29-18/h1-7,14,19,28H,8-13,15-16H2,(H,23,27)
• InChIKey: KRUOPFVLVLXLHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.653537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08070348
• LogD (pH = 7.4): 1.0372081
• Log P: 1.0843791
• 摩尔折射率: 112.6965 cm^3
• 极化性: 43.785797 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.51
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5