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

• ChemBase编号: 596369
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccc1F)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H24FN3O2/c25-23-6-2-1-4-19(23)17-28-14-11-18(12-15-28)24(29)27-20-7-9-21(10-8-20)30-22-5-3-13-26-16-22/h1-10,13,16,18H,11-12,14-15,17H2,(H,27,29)
• InChIKey: JKXZDNXNWDQBHT-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-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3246068
• LogD (pH = 7.4): 3.1363285
• Log P: 3.8473718
• 摩尔折射率: 115.5602 cm^3
• 极化性: 43.8826 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: 3.75
• LOG S: -4.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6