N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-1-methylpiperidine-2-carboxamide

• ChemBase编号: 740641
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: C(=O)(C1N(C)CCCC1)N(CCOc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCCN1C)CCOc1ccccc1F
• InChI: InChI=1S/C18H27FN2O3/c1-20-10-6-5-8-16(20)18(22)21(11-13-23-2)12-14-24-17-9-4-3-7-15(17)19/h3-4,7,9,16H,5-6,8,10-14H2,1-2H3
• InChIKey: JYWLUDJPLXIOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-1-methylpiperidine-2-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-1-methylpiperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0014849273
• LogD (pH = 7.4): 1.6817759
• Log P: 2.1106608
• 摩尔折射率: 91.3877 cm^3
• 极化性: 35.48198 Å^3
• 极化表面积: 42.01 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: 2.15
• LOG S: -3.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8