N-tert-butyl-2-{4-[(3-cyanopiperidin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 767206
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(C#N)CCC1)Cc1ccc(OCC(=O)NC(C)(C)C)cc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccc(cc1)OCC(=O)NC(C)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-19(2,3)21-18(23)14-24-17-8-6-15(7-9-17)12-22-10-4-5-16(11-20)13-22/h6-9,16H,4-5,10,12-14H2,1-3H3,(H,21,23)
• InChIKey: HBGHPSRNQTWIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{4-[(3-cyanopiperidin-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: N-tert-butyl-2-{4-[(3-cyanopiperidin-1-yl)methyl]phenoxy}acetamide
• 别名: N-(tert-butyl)-2-{4-[(3-cyanopiperidin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.916152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9196757
• LogD (pH = 7.4): 1.9369355
• Log P: 1.9926147
• 摩尔折射率: 94.8802 cm^3
• 极化性: 36.787827 Å^3
• 极化表面积: 65.36 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 6