1-[5-(4-cyclohexylpiperazine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one

• ChemBase编号: 643497
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(CC2)C2CCCCC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-16-7-8-17(15-19(16)25-10-9-22-21(25)27)20(26)24-13-11-23(12-14-24)18-5-3-2-4-6-18/h7-8,15,18H,2-6,9-14H2,1H3,(H,22,27)
• InChIKey: OTGYVXUZPZZMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-cyclohexylpiperazine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• IUPAC传统名: 1-[5-(4-cyclohexylpiperazine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• 别名: 1-{5-[(4-cyclohexyl-1-piperazinyl)carbonyl]-2-methylphenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25338405
• LogD (pH = 7.4): 1.5146372
• Log P: 2.2514317
• 摩尔折射率: 106.6186 cm^3
• 极化性: 40.53797 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3