N-(2H-1,3-benzodioxol-5-yl)-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide

• ChemBase编号: 668823
• 分子式: C30H31N5O4
• 平均质量: 525.59824
• 单一同位素质量: 525.2376045
• SMILES: c1(n(cnn1)C)C1CCN(Cc2cc(ccc2OCC(=O)Nc2cc3c(OCO3)cc2)c2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1ccc(cc1CN1CCC(CC1)c1nncn1C)c1ccccc1
• InChI: InChI=1S/C30H31N5O4/c1-34-19-31-33-30(34)22-11-13-35(14-12-22)17-24-15-23(21-5-3-2-4-6-21)7-9-26(24)37-18-29(36)32-25-8-10-27-28(16-25)39-20-38-27/h2-10,15-16,19,22H,11-14,17-18,20H2,1H3,(H,32,36)
• InChIKey: KWUOGCWLPPKPOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-2-(2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-2-(2-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-4-phenylphenoxy)acetamide
• 别名: N-1,3-benzodioxol-5-yl-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: 12.583617
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.61927295
• LogD (pH = 7.4): 2.3744636
• Log P: 3.4772367
• 摩尔折射率: 150.6335 cm^3
• 极化性: 57.936577 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.0
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 8