N-[(4-fluorophenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 825992
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)c1cnncc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1ccnnc1
• InChI: InChI=1S/C20H23FN4O2/c21-18-4-1-16(2-5-18)13-22-19(26)6-3-15-8-11-25(12-9-15)20(27)17-7-10-23-24-14-17/h1-2,4-5,7,10,14-15H,3,6,8-9,11-13H2,(H,22,26)
• InChIKey: JZPICMSHJNQVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[1-(pyridazin-4-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.5379095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0639784
• LogD (pH = 7.4): 1.063985
• Log P: 1.0639851
• 摩尔折射率: 101.7421 cm^3
• 极化性: 37.721947 Å^3
• 极化表面积: 75.19 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: -0.51
• LOG S: -2.77
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6