N-[2-(2-fluorophenoxy)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 343402
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1c(F)cccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C22H25FN2O4/c1-28-18-6-4-5-16(13-18)14-25-15-17(9-10-21(25)26)22(27)24-11-12-29-20-8-3-2-7-19(20)23/h2-8,13,17H,9-12,14-15H2,1H3,(H,24,27)
• InChIKey: SWZRVJJAMKTTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.620909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.237574
• LogD (pH = 7.4): 2.2375743
• Log P: 2.2375743
• 摩尔折射率: 106.4048 cm^3
• 极化性: 41.069378 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.74
• LOG S: -3.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7