N-[(5-chloro-2-ethoxyphenyl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 343695
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(Cc1cc(Cl)ccc1OCC)C
• InChI: InChI=1S/C19H27ClN2O4/c1-4-26-17-8-7-16(20)10-15(17)11-21(2)19(24)14-6-5-9-22(12-14)18(23)13-25-3/h7-8,10,14H,4-6,9,11-13H2,1-3H3
• InChIKey: CZKYQKXYSCAFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-1-(methoxyacetyl)-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6400242
• LogD (pH = 7.4): 1.6400244
• Log P: 1.6400244
• 摩尔折射率: 101.1854 cm^3
• 极化性: 39.229244 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.74
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7