2-cyclohexyl-5-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 738592
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C23H30N4O2/c1-29-21-9-5-8-20(14-21)23(28)27-12-10-26(11-13-27)17-18-15-24-22(25-16-18)19-6-3-2-4-7-19/h5,8-9,14-16,19H,2-4,6-7,10-13,17H2,1H3
• InChIKey: BJYULSMDRPDTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[4-(3-methoxybenzoyl)-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.697276
• LogD (pH = 7.4): 3.1271155
• Log P: 3.1365824
• 摩尔折射率: 114.5466 cm^3
• 极化性: 43.72701 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.99
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5