2-[(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide

• ChemBase编号: 729676
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCC(=O)N
• Canonical SMILES: NC(=O)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C19H28ClN3O3/c1-19(2,3)12-23-8-6-14(7-9-23)26-16-5-4-13(10-15(16)20)18(25)22-11-17(21)24/h4-5,10,14H,6-9,11-12H2,1-3H3,(H2,21,24)(H,22,25)
• InChIKey: MSBACUIGMWGZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide
• IUPAC传统名: 2-[(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide
• 别名: N-(2-amino-2-oxoethyl)-3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.143416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4606799
• LogD (pH = 7.4): 0.049194723
• Log P: 1.8140864
• 摩尔折射率: 102.8013 cm^3
• 极化性: 39.85693 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.75
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7