N-[3-(cyclopentyloxy)phenyl]-3-oxo-4-phenylpiperazine-1-carboxamide

• ChemBase编号: 421882
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CN(C(=O)Nc2cc(OC3CCCC3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C22H25N3O3/c26-21-16-24(13-14-25(21)18-8-2-1-3-9-18)22(27)23-17-7-6-12-20(15-17)28-19-10-4-5-11-19/h1-3,6-9,12,15,19H,4-5,10-11,13-14,16H2,(H,23,27)
• InChIKey: IJWCXYVZLSARQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)phenyl]-3-oxo-4-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)phenyl]-3-oxo-4-phenylpiperazine-1-carboxamide
• 别名: N-[3-(cyclopentyloxy)phenyl]-3-oxo-4-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.921671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1266198
• LogD (pH = 7.4): 3.1266184
• Log P: 3.1266198
• 摩尔折射率: 107.7763 cm^3
• 极化性: 41.08606 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4