N-[2-(2-fluorophenyl)ethyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 628533
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1(C(=O)NCCc2c(F)cccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C18H27FN2O3/c1-24-12-9-18(14-22)8-4-11-21(13-18)17(23)20-10-7-15-5-2-3-6-16(15)19/h2-3,5-6,22H,4,7-14H2,1H3,(H,20,23)
• InChIKey: RQNPACNOGSUWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.577924
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4266154
• LogD (pH = 7.4): 1.4266157
• Log P: 1.4266158
• 摩尔折射率: 91.484 cm^3
• 极化性: 35.046284 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.27
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7