1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 658545
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)CCC2CN(Cc3ncc[nH]3)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C23H33N5O/c29-23(28-15-13-26(14-16-28)17-20-5-2-1-3-6-20)9-8-21-7-4-12-27(18-21)19-22-24-10-11-25-22/h1-3,5-6,10-11,21H,4,7-9,12-19H2,(H,24,25)
• InChIKey: OQPIKYOKTMWHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 1-benzyl-4-{3-[1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• Acid pKa: 12.618488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3514172
• LogD (pH = 7.4): 1.4569575
• Log P: 1.8655758
• 摩尔折射率: 116.6418 cm^3
• 极化性: 45.32536 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.17
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7