1-{1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 471588
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-30-21-12-10-19(11-13-21)22-16-25-27-24(26-22)28-15-5-8-20(17-28)23(29)14-9-18-6-3-2-4-7-18/h2-4,6-7,10-13,16,20H,5,8-9,14-15,17H2,1H3
• InChIKey: RFWSAXXHJIIXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.42
• LOG S: -5.51
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 4.569613
• LogD (pH = 7.4): 4.5697503
• Log P: 4.5697517
• 摩尔折射率: 119.2895 cm^3
• 极化性: 45.948933 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.446835
• 质子受体: 6
• 质子供体: 0