N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

• ChemBase编号: 373932
• 分子式: C19H23ClFN5O
• 平均质量: 391.8702232
• 单一同位素质量: 391.15751628
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)NC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NC1CCN(CC1)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C19H23ClFN5O/c1-25(2)18(14-5-3-4-6-15(14)21)19(27)22-13-9-11-26(12-10-13)17-8-7-16(20)23-24-17/h3-8,13,18H,9-12H2,1-2H3,(H,22,27)
• InChIKey: JWXMMPHSENWMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• 别名: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.388025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4935461
• LogD (pH = 7.4): 2.274317
• Log P: 2.303181
• 摩尔折射率: 107.2015 cm^3
• 极化性: 39.494503 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.81
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5