N-{3-[(diethylamino)methyl]phenyl}-3-oxo-4-phenylpiperazine-1-carboxamide

• ChemBase编号: 840722
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CN(C(=O)Nc2cc(CN(CC)CC)ccc2)CC1)c1ccccc1
• Canonical SMILES: CCN(Cc1cccc(c1)NC(=O)N1CCN(C(=O)C1)c1ccccc1)CC
• InChI: InChI=1S/C22H28N4O2/c1-3-24(4-2)16-18-9-8-10-19(15-18)23-22(28)25-13-14-26(21(27)17-25)20-11-6-5-7-12-20/h5-12,15H,3-4,13-14,16-17H2,1-2H3,(H,23,28)
• InChIKey: NKCPZRJEPFYVQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61804074
• LogD (pH = 7.4): 0.9737612
• Log P: 2.5846019
• 摩尔折射率: 112.9398 cm^3
• 极化性: 42.660263 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.08
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6