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

• ChemBase编号: 451309
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c1(n(cnn1)C)C1CCN(Cc2c(OCC(=O)N)ccc(c2)Cl)CC1
• Canonical SMILES: NC(=O)COc1ccc(cc1CN1CCC(CC1)c1nncn1C)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-22-11-20-21-17(22)12-4-6-23(7-5-12)9-13-8-14(18)2-3-15(13)25-10-16(19)24/h2-3,8,11-12H,4-7,9-10H2,1H3,(H2,19,24)
• InChIKey: JPMMTQHXRTWISJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.848648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4812008
• LogD (pH = 7.4): 0.18016714
• Log P: 0.569578
• 摩尔折射率: 98.0801 cm^3
• 极化性: 36.85856 Å^3
• 极化表面积: 86.27 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: 0.64
• LOG S: -2.4
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6