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

• ChemBase编号: 325895
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(n(cnn1)C)C1CCN(Cc2cc(ccc2OCC(=O)N(CCO)C)c2ccccc2)CC1
• Canonical SMILES: OCCN(C(=O)COc1ccc(cc1CN1CCC(CC1)c1nncn1C)c1ccccc1)C
• InChI: InChI=1S/C26H33N5O3/c1-29(14-15-32)25(33)18-34-24-9-8-22(20-6-4-3-5-7-20)16-23(24)17-31-12-10-21(11-13-31)26-28-27-19-30(26)2/h3-9,16,19,21,32H,10-15,17-18H2,1-2H3
• InChIKey: RKYYLKZCXPPJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-2-(2-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• 别名: N-(2-hydroxyethyl)-N-methyl-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: 15.535251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4879569
• LogD (pH = 7.4): 0.26723614
• Log P: 1.3700088
• 摩尔折射率: 134.4972 cm^3
• 极化性: 52.037052 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.15
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 9