N-(5-tert-butyl-2-methoxyphenyl)-2-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 404749
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N1C(CCOC)CCCC1)Nc1cc(C(C)(C)C)ccc1OC
• Canonical SMILES: COCCC1CCCCN1C(=O)Nc1cc(ccc1OC)C(C)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-20(2,3)15-9-10-18(25-5)17(14-15)21-19(23)22-12-7-6-8-16(22)11-13-24-4/h9-10,14,16H,6-8,11-13H2,1-5H3,(H,21,23)
• InChIKey: HUVUSRZOUGBEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-tert-butyl-2-methoxyphenyl)-2-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-tert-butyl-2-methoxyphenyl)-2-(2-methoxyethyl)piperidine-1-carboxamide
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-2-(2-methoxyethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.852901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.635265
• LogD (pH = 7.4): 3.6352506
• Log P: 3.635265
• 摩尔折射率: 102.2413 cm^3
• 极化性: 39.00146 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.69
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6