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

• ChemBase编号: 401269
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(Cc2ccc(OCC(=O)NC(C)(C)C)cc2)CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1ccc(cc1)OCC(=O)NC(C)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,3)20-18(22)14-24-16-9-7-15(8-10-16)12-21-11-5-6-17(13-21)23-4/h7-10,17H,5-6,11-14H2,1-4H3,(H,20,22)
• InChIKey: YXCWCURIGUBGAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.916151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7736845
• LogD (pH = 7.4): 0.97257936
• Log P: 2.1242368
• 摩尔折射率: 95.9277 cm^3
• 极化性: 37.63775 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.91
• LOG S: -3.27
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7