2-(2-chloro-4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 416256
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1c(noc1C)C1CCN(Cc2cc(c(OCC(=O)N)cc2)Cl)CC1
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C17H21ClN4O3/c1-11-20-17(21-25-11)13-4-6-22(7-5-13)9-12-2-3-15(14(18)8-12)24-10-16(19)23/h2-3,8,13H,4-7,9-10H2,1H3,(H2,19,23)
• InChIKey: HJNTVNKCQNXTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07157681
• LogD (pH = 7.4): 1.493882
• Log P: 1.7640367
• 摩尔折射率: 95.2529 cm^3
• 极化性: 36.09153 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.61
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6