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

• ChemBase编号: 602840
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2c(OCC(=O)N)cccc2)CC1
• Canonical SMILES: NC(=O)COc1ccccc1CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C18H25N5O2/c1-22-13-20-21-18(22)10-14-6-8-23(9-7-14)11-15-4-2-3-5-16(15)25-12-17(19)24/h2-5,13-14H,6-12H2,1H3,(H2,19,24)
• InChIKey: DNEXNQXWXQTTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetamide
• 别名: 2-[2-({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: 15.724029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6928349
• LogD (pH = 7.4): -0.93530905
• Log P: 0.15413478
• 摩尔折射率: 97.8504 cm^3
• 极化性: 36.802315 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.94
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7