3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 464265
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)CCC2CCN(CCc3ncc[nH]3)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)CCc1ncc[nH]1
• InChI: InChI=1S/C23H33N5O/c29-23(28-18-16-27(17-19-28)21-4-2-1-3-5-21)7-6-20-8-13-26(14-9-20)15-10-22-24-11-12-25-22/h1-5,11-12,20H,6-10,13-19H2,(H,24,25)
• InChIKey: WPGRJGIMCLWAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-4-yl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 13.642131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5786016
• LogD (pH = 7.4): 0.3888063
• Log P: 2.1912818
• 摩尔折射率: 117.3041 cm^3
• 极化性: 44.861317 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.54
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7