1-(carbamoylmethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 719651
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(CCCOc1c(cc(cc1)C)C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(CCCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-15-7-8-18(16(2)12-15)26-11-5-9-22(3)20(25)17-6-4-10-23(13-17)14-19(21)24/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3,(H2,21,24)
• InChIKey: GCTZNZPOGQLUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.184666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6325108
• LogD (pH = 7.4): 1.0444518
• Log P: 1.4614899
• 摩尔折射率: 103.2384 cm^3
• 极化性: 39.849865 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8