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

• ChemBase编号: 630076
• 分子式: C21H25FN2O4
• 平均质量: 388.4326032
• 单一同位素质量: 388.17983551
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(F)cc1)Nc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O4/c1-26-13-14-27-20-4-2-3-17(15-20)23-21(25)24-11-9-19(10-12-24)28-18-7-5-16(22)6-8-18/h2-8,15,19H,9-14H2,1H3,(H,23,25)
• InChIKey: PMOFNYOHRPHVDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.915029
• LogD (pH = 7.4): 2.915028
• Log P: 2.915029
• 摩尔折射率: 105.0984 cm^3
• 极化性: 39.83812 Å^3
• 极化表面积: 60.03 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: 3.3
• LOG S: -4.85
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7