N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 821713
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C(NC(=O)CCCN1CCCCC1)(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)CCCN1CCCCC1
• InChI: InChI=1S/C21H26FN3O/c22-19-8-6-17(7-9-19)21(18-10-12-23-13-11-18)24-20(26)5-4-16-25-14-2-1-3-15-25/h6-13,21H,1-5,14-16H2,(H,24,26)
• InChIKey: JVPDFSILKFSGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(4-fluorophenyl)(4-pyridinyl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.714111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5971799
• LogD (pH = 7.4): 0.7913316
• Log P: 2.894669
• 摩尔折射率: 101.3429 cm^3
• 极化性: 39.08523 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.68
• LOG S: -2.78
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7