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

• ChemBase编号: 610504
• 分子式: C29H29F2N5O2
• 平均质量: 517.5696664
• 单一同位素质量: 517.22893163
• SMILES: c1(n(cnn1)C)C1CCN(Cc2cc(ccc2OCC(=O)Nc2cc(c(cc2)F)F)c2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)COc1ccc(cc1CN1CCC(CC1)c1nncn1C)c1ccccc1
• InChI: InChI=1S/C29H29F2N5O2/c1-35-19-32-34-29(35)21-11-13-36(14-12-21)17-23-15-22(20-5-3-2-4-6-20)7-10-27(23)38-18-28(37)33-24-8-9-25(30)26(31)16-24/h2-10,15-16,19,21H,11-14,17-18H2,1H3,(H,33,37)
• InChIKey: YCMZCXBOFIEMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• IUPAC传统名: N-(3,4-difluorophenyl)-2-(2-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• 别名: N-(3,4-difluorophenyl)-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: 12.467175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2814435
• LogD (pH = 7.4): 3.0366335
• Log P: 4.139407
• 摩尔折射率: 145.2994 cm^3
• 极化性: 54.77786 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.93
• LOG S: -7.26
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8