4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-cyclopentylpiperazin-2-one

• ChemBase编号: 438465
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: N1(C(=O)C(c2cc(Cl)ccc2)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCN(C(=O)C1)C1CCCC1)O
• InChI: InChI=1S/C17H21ClN2O3/c18-13-5-3-4-12(10-13)16(22)17(23)19-8-9-20(15(21)11-19)14-6-1-2-7-14/h3-5,10,14,16,22H,1-2,6-9,11H2
• InChIKey: GFSYFBRVDPHRTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-cyclopentylpiperazin-2-one
• 别名: 4-[(3-chlorophenyl)(hydroxy)acetyl]-1-cyclopentylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.365363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4418595
• LogD (pH = 7.4): 1.4418548
• Log P: 1.4418596
• 摩尔折射率: 87.2686 cm^3
• 极化性: 34.07022 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3