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

• ChemBase编号: 683034
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CCCc2c(n1)N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H28N4O2/c1-2-5-20(6-3-1)25-27-22-8-4-7-21(22)26(28-25)30-13-11-29(12-14-30)18-19-9-10-23-24(17-19)32-16-15-31-23/h1-3,5-6,9-10,17H,4,7-8,11-16,18H2
• InChIKey: ROFDKJCRNJJGAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2149901
• LogD (pH = 7.4): 4.911706
• Log P: 5.093401
• 摩尔折射率: 136.953 cm^3
• 极化性: 48.499863 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.01
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4