N-[3-(2,6-dimethylphenoxy)propyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 839121
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)COC)CCC(C(=O)N(CCCOc2c(cccc2C)C)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C21H32N2O4/c1-16-7-5-8-17(2)20(16)27-14-6-11-22(3)21(25)18-9-12-23(13-10-18)19(24)15-26-4/h5,7-8,18H,6,9-15H2,1-4H3
• InChIKey: LTTYBANQIAFJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-1-(methoxyacetyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6873142
• LogD (pH = 7.4): 1.6873145
• Log P: 1.6873145
• 摩尔折射率: 106.2102 cm^3
• 极化性: 40.865776 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8