N-[2-(benzyloxy)phenyl]-4-butyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 469340
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CC(=O)N(CC1)CCCC)Nc1c(OCc2ccccc2)cccc1
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-2-3-13-24-14-15-25(16-21(24)26)22(27)23-19-11-7-8-12-20(19)28-17-18-9-5-4-6-10-18/h4-12H,2-3,13-17H2,1H3,(H,23,27)
• InChIKey: MMRWBQXPVDIVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)phenyl]-4-butyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)phenyl]-4-butyl-3-oxopiperazine-1-carboxamide
• 别名: N-[2-(benzyloxy)phenyl]-4-butyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.824164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1623313
• LogD (pH = 7.4): 3.162316
• Log P: 3.1623316
• 摩尔折射率: 110.0717 cm^3
• 极化性: 41.8221 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7