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

• ChemBase编号: 572145
• 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)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccc1F)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H24FN3O2/c25-22-8-2-1-6-18(22)17-28-15-4-3-9-23(28)24(29)27-19-10-12-20(13-11-19)30-21-7-5-14-26-16-21/h1-2,5-8,10-14,16,23H,3-4,9,15,17H2,(H,27,29)
• InChIKey: IGKKJUCPPRPAIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0812936
• LogD (pH = 7.4): 4.241488
• Log P: 4.314567
• 摩尔折射率: 115.1502 cm^3
• 极化性: 43.882465 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -4.29
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6