1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(pyridin-3-yloxy)propyl]piperidine-3-carboxamide

• ChemBase编号: 638779
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1(C(=O)CCC(C(=O)NCCCOc2cnccc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C22H26FN3O3/c23-19-5-1-4-17(14-19)9-12-26-16-18(7-8-21(26)27)22(28)25-11-3-13-29-20-6-2-10-24-15-20/h1-2,4-6,10,14-15,18H,3,7-9,11-13,16H2,(H,25,28)
• InChIKey: PHPOHITZLZYCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(pyridin-3-yloxy)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(pyridin-3-yloxy)propyl]piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(3-pyridinyloxy)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.767023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.456336
• LogD (pH = 7.4): 1.5252216
• Log P: 1.526194
• 摩尔折射率: 107.4051 cm^3
• 极化性: 41.33118 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9