N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)pyridine-3-carboxamide

• ChemBase编号: 717913
• 分子式: C25H25FN2O2
• 平均质量: 404.4766032
• 单一同位素质量: 404.19000627
• SMILES: C(=O)(N(Cc1cc(OCc2ccc(F)cc2)ccc1)C1CCCC1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1cccnc1)C1CCCC1
• InChI: InChI=1S/C25H25FN2O2/c26-22-12-10-19(11-13-22)18-30-24-9-3-5-20(15-24)17-28(23-7-1-2-8-23)25(29)21-6-4-14-27-16-21/h3-6,9-16,23H,1-2,7-8,17-18H2
• InChIKey: DJDGZHVVRDOZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)pyridine-3-carboxamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8373427
• LogD (pH = 7.4): 4.8421826
• Log P: 4.8422446
• 摩尔折射率: 115.0909 cm^3
• 极化性: 43.930332 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7