3-ethyl-N-[4-(2-fluorophenoxy)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 683215
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C(=O)(N1CC(CO)(CCC1)CC)Nc1ccc(Oc2c(F)cccc2)cc1
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C21H25FN2O3/c1-2-21(15-25)12-5-13-24(14-21)20(26)23-16-8-10-17(11-9-16)27-19-7-4-3-6-18(19)22/h3-4,6-11,25H,2,5,12-15H2,1H3,(H,23,26)
• InChIKey: XKGQRJFSCNJJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[4-(2-fluorophenoxy)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-ethyl-N-[4-(2-fluorophenoxy)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: 3-ethyl-N-[4-(2-fluorophenoxy)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843519
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7248893
• LogD (pH = 7.4): 3.724889
• Log P: 3.7248893
• 摩尔折射率: 103.2357 cm^3
• 极化性: 39.11885 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.82
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5