N-(3-methoxyphenyl)-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide

• ChemBase编号: 518002
• 分子式: C30H33N5O3
• 平均质量: 511.61472
• 单一同位素质量: 511.25833994
• SMILES: c1(n(cnn1)C)C1CCN(Cc2cc(ccc2OCC(=O)Nc2cc(OC)ccc2)c2ccccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1ccc(cc1CN1CCC(CC1)c1nncn1C)c1ccccc1
• InChI: InChI=1S/C30H33N5O3/c1-34-21-31-33-30(34)23-13-15-35(16-14-23)19-25-17-24(22-7-4-3-5-8-22)11-12-28(25)38-20-29(36)32-26-9-6-10-27(18-26)37-2/h3-12,17-18,21,23H,13-16,19-20H2,1-2H3,(H,32,36)
• InChIKey: NHZIOGNOKLNHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• IUPAC传统名: N-(3-methoxyphenyl)-2-(2-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• 别名: N-(3-methoxyphenyl)-2-[(3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-4-biphenylyl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.421676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8383684
• LogD (pH = 7.4): 2.5935578
• Log P: 3.696332
• 摩尔折射率: 151.3298 cm^3
• 极化性: 58.004433 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.46
• LOG S: -6.41
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8