1-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 857694
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ncnc2c1CCC2)C
• InChI: InChI=1S/C19H31N5/c1-15(23-12-10-22(2)11-13-23)16-6-8-24(9-7-16)19-17-4-3-5-18(17)20-14-21-19/h14-16H,3-13H2,1-2H3
• InChIKey: QEUWQIRPNDFANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)ethyl]-4-methylpiperazine
• IUPAC传统名: 1-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)ethyl]-4-methylpiperazine
• 别名: 4-{4-[1-(4-methyl-1-piperazinyl)ethyl]-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): -1.3109946
• LogD (pH = 7.4): 0.27919978
• Log P: 2.38494
• 摩尔折射率: 100.6598 cm^3
• 极化性: 38.012352 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.88
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3