2-(naphthalen-1-yl)-5-[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

• ChemBase编号: 848224
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(nnn(c1)CC1CCNCC1)c1cnc(nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: N1CCC(CC1)Cn1nnc(c1)c1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H22N6/c1-2-6-19-17(4-1)5-3-7-20(19)22-24-12-18(13-25-22)21-15-28(27-26-21)14-16-8-10-23-11-9-16/h1-7,12-13,15-16,23H,8-11,14H2
• InChIKey: OXGDETZVWCCEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-yl)-5-[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine
• IUPAC传统名: 2-(naphthalen-1-yl)-5-[1-(piperidin-4-ylmethyl)-1,2,3-triazol-4-yl]pyrimidine
• 别名: 2-(1-naphthyl)-5-[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.018165411
• LogD (pH = 7.4): 0.5258301
• Log P: 3.3368595
• 摩尔折射率: 131.5826 cm^3
• 极化性: 45.10211 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.6
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4