5-ethyl-2-methyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 451802
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: c1(N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C23H33N5/c1-4-20-16-24-19(3)25-23(20)28-11-7-9-21(17-28)26-12-14-27(15-13-26)22-10-6-5-8-18(22)2/h5-6,8,10,16,21H,4,7,9,11-15,17H2,1-3H3
• InChIKey: UXNHRMZBUWNELA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.088329
• LogD (pH = 7.4): 4.2739277
• Log P: 5.0636125
• 摩尔折射率: 118.5511 cm^3
• 极化性: 44.202198 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.27
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4