4-[2-(3-hydroxypiperidin-1-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 740060
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CN(C(=O)CN2CC(O)CCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O3/c1-14-4-6-15(7-5-14)21-10-9-20(13-18(21)24)17(23)12-19-8-2-3-16(22)11-19/h4-7,16,22H,2-3,8-13H2,1H3
• InChIKey: SIHCORLJMUIYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-hydroxypiperidin-1-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-hydroxypiperidin-1-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(3-hydroxy-1-piperidinyl)acetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.51
• 极化表面积: 64.09 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.745357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2933309
• LogD (pH = 7.4): 0.06077818
• Log P: 0.20227253
• 摩尔折射率: 91.7418 cm^3
• 极化性: 35.453636 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3