5-ethyl-4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-methylpyrimidine

• ChemBase编号: 631665
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)N1CCN(CC1)c1ccccc1OC)C
• InChI: InChI=1S/C23H33N5O/c1-4-19-16-24-18(2)25-23(19)28-11-7-8-20(17-28)26-12-14-27(15-13-26)21-9-5-6-10-22(21)29-3/h5-6,9-10,16,20H,4,7-8,11-15,17H2,1-3H3
• InChIKey: FEXXZNHRGIUMGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6298562
• LogD (pH = 7.4): 3.7805772
• Log P: 4.3677216
• 摩尔折射率: 119.9731 cm^3
• 极化性: 44.94378 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.01
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5