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

• ChemBase编号: 693836
• 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)c(C(C)C)cncn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)c1ncncc1C(C)C
• InChI: InChI=1S/C23H33N5O/c1-18(2)20-15-24-17-25-23(20)28-10-6-7-19(16-28)26-11-13-27(14-12-26)21-8-4-5-9-22(21)29-3/h4-5,8-9,15,17-19H,6-7,10-14,16H2,1-3H3
• InChIKey: AVENMUROIIEPHO-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-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-isopropyl-4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 5-isopropyl-4-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7183107
• LogD (pH = 7.4): 3.5100503
• Log P: 4.0620236
• 摩尔折射率: 119.8973 cm^3
• 极化性: 45.020752 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: 3.5
• LOG S: -4.07
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5