1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 627214
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2nc(nc3c2CCC3)c2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C26H28N4O3/c1-31-22-14-18(15-23-24(22)33-17-32-23)16-29-10-12-30(13-11-29)26-20-8-5-9-21(20)27-25(28-26)19-6-3-2-4-7-19/h2-4,6-7,14-15H,5,8-13,16-17H2,1H3
• InChIKey: OKLWLAJQWSRCLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.5382392
• LogD (pH = 7.4): 5.0439954
• Log P: 5.1501093
• 摩尔折射率: 138.2257 cm^3
• 极化性: 49.1659 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.2
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 4