4-(oxolane-3-carbonyl)-N,N-diphenylpiperazine-1-carboxamide

• ChemBase编号: 844111
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1CCN(C(=O)C2COCC2)CC1)N(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N(c1ccccc1)c1ccccc1)N1CCN(CC1)C(=O)C1COCC1
• InChI: InChI=1S/C22H25N3O3/c26-21(18-11-16-28-17-18)23-12-14-24(15-13-23)22(27)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,18H,11-17H2
• InChIKey: WGGFWPVSOCTGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxolane-3-carbonyl)-N,N-diphenylpiperazine-1-carboxamide
• IUPAC传统名: 4-(oxolane-3-carbonyl)-N,N-diphenylpiperazine-1-carboxamide
• 别名: N,N-diphenyl-4-(tetrahydrofuran-3-ylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0531456
• LogD (pH = 7.4): 2.053146
• Log P: 2.053146
• 摩尔折射率: 106.6016 cm^3
• 极化性: 41.09663 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3