5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-phenylpyrimidine

• ChemBase编号: 824695
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(c(ncc1)C)CCC1N(Cc2cnc(nc2)c2ccccc2)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-18-23-11-14-26(18)13-10-21-9-5-6-12-27(21)17-19-15-24-22(25-16-19)20-7-3-2-4-8-20/h2-4,7-8,11,14-16,21H,5-6,9-10,12-13,17H2,1H3
• InChIKey: XLUPAQLNJYPMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-phenylpyrimidine
• IUPAC传统名: 5-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-phenylpyrimidine
• 别名: 5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5507222
• LogD (pH = 7.4): 1.8474692
• Log P: 3.3415132
• 摩尔折射率: 119.7349 cm^3
• 极化性: 42.465725 Å^3
• 极化表面积: 46.84 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: 2.76
• LOG S: -3.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6