2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 758788
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: N1(C(=O)CN(CC(=O)NCC2OCCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(CN1CCN(C(=O)C1)c1cccc(c1)Cl)NCC1CCCO1
• InChI: InChI=1S/C17H22ClN3O3/c18-13-3-1-4-14(9-13)21-7-6-20(12-17(21)23)11-16(22)19-10-15-5-2-8-24-15/h1,3-4,9,15H,2,5-8,10-12H2,(H,19,22)
• InChIKey: VNIJJCPILLCCAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.524216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6876104
• LogD (pH = 7.4): 0.7120259
• Log P: 0.71234626
• 摩尔折射率: 91.3599 cm^3
• 极化性: 35.665363 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.63
• LOG S: -3.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5