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

• ChemBase编号: 504802
• 分子式: C22H24N4S
• 平均质量: 376.51776
• 单一同位素质量: 376.17216779
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN(CC2)Cc2cscc2)c2c(n1)CCC2
• InChI: InChI=1S/C22H24N4S/c1-2-5-18(6-3-1)21-23-20-8-4-7-19(20)22(24-21)26-12-10-25(11-13-26)15-17-9-14-27-16-17/h1-3,5-6,9,14,16H,4,7-8,10-13,15H2
• InChIKey: ZRLYOUJYFXACDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(thiophen-3-ylmethyl)piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(thiophen-3-ylmethyl)piperazine
• 别名: 2-phenyl-4-[4-(3-thienylmethyl)-1-piperazinyl]-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): 3.1736684
• LogD (pH = 7.4): 5.0583835
• Log P: 5.3965955
• 摩尔折射率: 123.1014 cm^3
• 极化性: 42.844997 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: 4.36
• LOG S: -4.99
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4