N-[(2,5-dimethylphenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 845198
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)COC)CC(C(=O)NCc2c(ccc(c2)C)C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1cc(C)ccc1C
• InChI: InChI=1S/C18H26N2O3/c1-13-6-7-14(2)16(9-13)10-19-18(22)15-5-4-8-20(11-15)17(21)12-23-3/h6-7,9,15H,4-5,8,10-12H2,1-3H3,(H,19,22)
• InChIKey: GNWNBYFZWRDBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-(2,5-dimethylbenzyl)-1-(methoxyacetyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.711002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6400096
• LogD (pH = 7.4): 1.6400098
• Log P: 1.6400098
• 摩尔折射率: 90.3545 cm^3
• 极化性: 34.653976 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5