4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenylpiperazin-2-one

• ChemBase编号: 315643
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)C2CCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H26N4O/c26-20-16-24(11-12-25(20)19-9-5-2-6-10-19)15-17-13-22-21(23-14-17)18-7-3-1-4-8-18/h2,5-6,9-10,13-14,18H,1,3-4,7-8,11-12,15-16H2
• InChIKey: DHRCXGSEUCLWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-[(2-cyclohexyl-5-pyrimidinyl)methyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532806
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.002704
• LogD (pH = 7.4): 3.1420097
• Log P: 3.144109
• 摩尔折射率: 102.6004 cm^3
• 极化性: 39.57704 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4