N-phenyl-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 500145
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-22(23-19-8-3-1-4-9-19)26-13-7-12-21(18-26)25-16-14-24(15-17-25)20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2,(H,23,27)
• InChIKey: LFMMYBSGLMMGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-phenyl-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• 别名: N-phenyl-3-(4-phenyl-1-piperazinyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.415237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3450688
• LogD (pH = 7.4): 3.0564346
• Log P: 3.5472116
• 摩尔折射率: 111.17 cm^3
• 极化性: 41.89109 Å^3
• 极化表面积: 38.82 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: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.6
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3