1-(4-benzylpiperazin-1-yl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 735514
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H35N5O2/c1-20-17-24(28-21(2)27-20)26(33)31-12-6-9-23(19-31)10-11-25(32)30-15-13-29(14-16-30)18-22-7-4-3-5-8-22/h3-5,7-8,17,23H,6,9-16,18-19H2,1-2H3
• InChIKey: KUZZYIZIUSDQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 4-({3-[3-(4-benzyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7521361
• LogD (pH = 7.4): 2.1875856
• Log P: 2.3665726
• 摩尔折射率: 130.1973 cm^3
• 极化性: 49.718052 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.64
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6