1-[(4-fluorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 656970
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc(cc1)F)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H24FN3O2/c25-19-8-6-18(7-9-19)17-28-15-2-1-5-23(28)24(29)27-20-10-12-21(13-11-20)30-22-4-3-14-26-16-22/h3-4,6-14,16,23H,1-2,5,15,17H2,(H,27,29)
• InChIKey: VSVNKHNVIXCHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -4.44

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.690822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.911585
• LogD (pH = 7.4): 4.208422
• Log P: 4.314567
• 摩尔折射率: 115.1502 cm^3
• 极化性: 43.882614 Å^3
• 极化表面积: 54.46 Å^2