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

• ChemBase编号: 539017
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: N1(C(=O)CN(C(=O)CN2CC(O)CCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O3/c18-13-3-1-4-14(9-13)21-8-7-20(12-17(21)24)16(23)11-19-6-2-5-15(22)10-19/h1,3-4,9,15,22H,2,5-8,10-12H2
• InChIKey: FDUIYVOXUCQCCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.743598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2027075
• LogD (pH = 7.4): 0.15140146
• Log P: 0.29289582
• 摩尔折射率: 91.5054 cm^3
• 极化性: 35.59533 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.89
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3