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

• ChemBase编号: 835224
• 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(Cc2ccncc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccncc1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H24FN3O2/c25-22-3-1-2-4-23(22)30-21-7-5-20(6-8-21)27-24(29)19-11-15-28(16-12-19)17-18-9-13-26-14-10-18/h1-10,13-14,19H,11-12,15-17H2,(H,27,29)
• InChIKey: PWTCEOJSNUCEIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.055396
• LogD (pH = 7.4): 2.8222609
• Log P: 3.8473718
• 摩尔折射率: 115.5602 cm^3
• 极化性: 43.880985 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: -4.71
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6