N-[4-(2-fluorophenoxy)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 356514
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccn1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H24FN3O2/c25-22-6-1-2-7-23(22)30-21-10-8-19(9-11-21)27-24(29)18-12-15-28(16-13-18)17-20-5-3-4-14-26-20/h1-11,14,18H,12-13,15-17H2,(H,27,29)
• InChIKey: MJYGSOXCIRAICL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9173963
• LogD (pH = 7.4): 3.5626996
• Log P: 3.9288437
• 摩尔折射率: 115.038 cm^3
• 极化性: 43.88208 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: 3.55
• LOG S: -4.97
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6