N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)pyridine-2-carboxamide

• ChemBase编号: 536166
• 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)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1ccccn1)C1CCCC1
• InChI: InChI=1S/C25H25FN2O2/c26-21-13-11-19(12-14-21)18-30-23-9-5-6-20(16-23)17-28(22-7-1-2-8-22)25(29)24-10-3-4-15-27-24/h3-6,9-16,22H,1-2,7-8,17-18H2
• InChIKey: MSQWZEOZHPJMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)pyridine-2-carboxamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.22808
• LogD (pH = 7.4): 5.2280946
• Log P: 5.228095
• 摩尔折射率: 114.7189 cm^3
• 极化性: 43.935318 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -6.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7