2-[2-methoxy-4-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 819843
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cc(c(OCC(=O)N)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H27N5O3/c1-23-13-21-22-19(23)10-14-5-7-24(8-6-14)11-15-3-4-16(17(9-15)26-2)27-12-18(20)25/h3-4,9,13-14H,5-8,10-12H2,1-2H3,(H2,20,25)
• InChIKey: DPYFBYLWYMHALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-4-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-methoxy-4-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetamide
• 别名: 2-[2-methoxy-4-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.161021
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7232523
• LogD (pH = 7.4): -0.9508766
• Log P: -0.0035364823
• 摩尔折射率: 104.3136 cm^3
• 极化性: 39.335854 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.94
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8