4-phenyl-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 448716
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(c2c(ncn1)CNCC2)N1CCC(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C18H22N4/c1-2-4-14(5-3-1)15-7-10-22(11-8-15)18-16-6-9-19-12-17(16)20-13-21-18/h1-5,13,15,19H,6-12H2
• InChIKey: OSHIPXFLQRTURA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42066982
• LogD (pH = 7.4): 2.1361256
• Log P: 2.7031353
• 摩尔折射率: 90.2854 cm^3
• 极化性: 33.922577 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.95
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2