3-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-3-yl)-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 387406
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(n4cncc4)cc3)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C23H33N5O/c1-25-13-15-27(16-14-25)23(29)9-6-20-3-2-11-26(17-20)18-21-4-7-22(8-5-21)28-12-10-24-19-28/h4-5,7-8,10,12,19-20H,2-3,6,9,11,13-18H2,1H3
• InChIKey: WPRCCOJBRFHHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-3-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-3-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[4-(1H-imidazol-1-yl)benzyl]piperidin-3-yl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.347398
• LogD (pH = 7.4): -0.0030438874
• Log P: 1.9495707
• 摩尔折射率: 127.6958 cm^3
• 极化性: 46.012707 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.83
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6