1-(1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 329090
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-18(29)24(20-6-4-3-5-7-20)12-14-27(15-13-24)23(30)22-17-28(26-25-22)16-19-8-10-21(31-2)11-9-19/h3-11,17H,12-16H2,1-2H3
• InChIKey: CYGMRAKYFMJTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-phenylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-phenylpiperidin-4-yl)ethanone
• 别名: 1-(1-{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.363429
• LogD (pH = 7.4): 3.363429
• Log P: 3.363429
• 摩尔折射率: 129.423 cm^3
• 极化性: 44.805477 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.91
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5