1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)-4-(2-methylphenyl)piperazine

• ChemBase编号: 785461
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C23H31N5/c1-18-6-2-3-10-22(18)27-14-12-26(13-15-27)19-7-5-11-28(16-19)23-20-8-4-9-21(20)24-17-25-23/h2-3,6,10,17,19H,4-5,7-9,11-16H2,1H3
• InChIKey: DAJNGLIRYDLOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• 别名: 4-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6634179
• LogD (pH = 7.4): 3.6017163
• Log P: 4.3697085
• 摩尔折射率: 116.7419 cm^3
• 极化性: 43.466328 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.13
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3