1-[3-(4-fluorophenoxy)propyl]-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 520539
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(c2c(ncn1)CNCC2)N1CCN(CC1)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C20H26FN5O/c21-16-2-4-17(5-3-16)27-13-1-8-25-9-11-26(12-10-25)20-18-6-7-22-14-19(18)23-15-24-20/h2-5,15,22H,1,6-14H2
• InChIKey: SBWINAFKAMFGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxy)propyl]-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[3-(4-fluorophenoxy)propyl]-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9936785
• LogD (pH = 7.4): 1.2865167
• Log P: 2.125777
• 摩尔折射率: 105.1839 cm^3
• 极化性: 39.53659 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.28
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6