N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 584169
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: N1(C(=O)COC)CC(C(=O)NCCOc2c(Cl)cccc2C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C18H25ClN2O4/c1-13-5-3-7-15(19)17(13)25-10-8-20-18(23)14-6-4-9-21(11-14)16(22)12-24-2/h3,5,7,14H,4,6,8-12H2,1-2H3,(H,20,23)
• InChIKey: FMHDOPCKXVLZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.825983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6502094
• LogD (pH = 7.4): 1.6502094
• Log P: 1.6502095
• 摩尔折射率: 96.0577 cm^3
• 极化性: 37.353184 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 1.76
• LOG S: -3.39
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7