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

• ChemBase编号: 570260
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(c2ncncc2CCC)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: CCCc1cncnc1N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C23H33N5O/c1-3-7-19-16-24-18-25-23(19)28-11-6-8-20(17-28)26-12-14-27(15-13-26)21-9-4-5-10-22(21)29-2/h4-5,9-10,16,18,20H,3,6-8,11-15,17H2,1-2H3
• InChIKey: DGDFTRFALIZMJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8666644
• LogD (pH = 7.4): 3.66397
• Log P: 4.219573
• 摩尔折射率: 119.9497 cm^3
• 极化性: 45.02131 Å^3
• 极化表面积: 44.73 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: 3.69
• LOG S: -4.23
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6