N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)pyridine-2-carboxamide

• ChemBase编号: 481543
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1c(F)cccc1)C1CCCC1)c1ncccc1
• Canonical SMILES: Fc1ccccc1CCOc1ccc(cc1)CN(C(=O)c1ccccn1)C1CCCC1
• InChI: InChI=1S/C26H27FN2O2/c27-24-10-4-1-7-21(24)16-18-31-23-14-12-20(13-15-23)19-29(22-8-2-3-9-22)26(30)25-11-5-6-17-28-25/h1,4-7,10-15,17,22H,2-3,8-9,16,18-19H2
• InChIKey: OXONAVHPQFBHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)pyridine-2-carboxamide
• 别名: N-cyclopentyl-N-{4-[2-(2-fluorophenyl)ethoxy]benzyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5167413
• LogD (pH = 7.4): 5.516756
• Log P: 5.516756
• 摩尔折射率: 119.4739 cm^3
• 极化性: 45.705307 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.32
• LOG S: -7.01
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8