N-tert-butyl-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 725847
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC(C(=O)NC(C)(C)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NC(C)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,3)19-17(22)14-8-9-16(21)20(12-14)11-13-6-5-7-15(10-13)23-4/h5-7,10,14H,8-9,11-12H2,1-4H3,(H,19,22)
• InChIKey: UXXRWIIVCZXAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(tert-butyl)-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.41
• LOG S: -2.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 89.4418 cm^3
• 极化性: 34.79023 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.348947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5047821
• LogD (pH = 7.4): 1.5047823
• Log P: 1.5047823