N-[4-(2-fluorophenoxy)phenyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

• ChemBase编号: 330454
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C21H25FN2O3/c1-26-15-14-24-12-10-16(11-13-24)21(25)23-17-6-8-18(9-7-17)27-20-5-3-2-4-19(20)22/h2-9,16H,10-15H2,1H3,(H,23,25)
• InChIKey: OHMPLHDEJMKNBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20755066
• LogD (pH = 7.4): 1.883588
• Log P: 3.2935956
• 摩尔折射率: 104.148 cm^3
• 极化性: 39.574474 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7