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

• ChemBase编号: 665066
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)c2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C18H23N5O3/c1-22-12-20-21-17(22)9-13-5-7-23(8-6-13)18(25)14-3-2-4-15(10-14)26-11-16(19)24/h2-4,10,12-13H,5-9,11H2,1H3,(H2,19,24)
• InChIKey: ZYVMVAJSSVLTMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49021137
• LogD (pH = 7.4): -0.48928142
• Log P: -0.48926955
• 摩尔折射率: 98.1795 cm^3
• 极化性: 36.316246 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.13
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 6