4-ethyl-2-methyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 597203
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: c1(nc(nc(c1)CC)C)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H33N5/c1-4-20-16-23(25-19(3)24-20)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: UQORHBUGEOOUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-2-methyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 4-ethyl-2-methyl-6-{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): 1.3927675
• LogD (pH = 7.4): 4.120848
• Log P: 4.993264
• 摩尔折射率: 118.1273 cm^3
• 极化性: 44.20078 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: true

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