5-[6-(piperidin-1-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 433032
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(cc(c2c3c(CNCC3)ccc2)ncn1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1ncnc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C18H22N4/c1-2-9-22(10-3-1)18-11-17(20-13-21-18)16-6-4-5-14-12-19-8-7-15(14)16/h4-6,11,13,19H,1-3,7-10,12H2
• InChIKey: SJGWAFRFKVHWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(piperidin-1-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-[6-(piperidin-1-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• 别名: 5-(6-piperidin-1-ylpyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.047081567
• LogD (pH = 7.4): 1.275211
• Log P: 3.233916
• 摩尔折射率: 90.9282 cm^3
• 极化性: 35.393036 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: 2.33
• LOG S: -2.33
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2