1-(cyclohex-3-en-1-ylmethyl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 605636
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: C1=CCC(CC1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4/c1-3-8-19(9-4-1)18-27-14-16-28(17-15-27)24-21-12-7-13-22(21)25-23(26-24)20-10-5-2-6-11-20/h1-3,5-6,10-11,19H,4,7-9,12-18H2
• InChIKey: OCUMLUOLNXEUTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2741287
• LogD (pH = 7.4): 4.2631054
• Log P: 5.6489925
• 摩尔折射率: 128.2446 cm^3
• 极化性: 44.721695 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.43
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4