N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase编号: 655610
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: N1(c2nnc(cc2)Cl)CCC(NC(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C20H23ClN4O/c21-18-7-8-19(24-23-18)25-11-9-16(10-12-25)22-20(26)13-15-6-5-14-3-1-2-4-17(14)15/h1-4,7-8,15-16H,5-6,9-13H2,(H,22,26)
• InChIKey: DAKPGBSOZZDOEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7515745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9479833
• LogD (pH = 7.4): 2.9481716
• Log P: 2.9481742
• 摩尔折射率: 106.3087 cm^3
• 极化性: 39.30797 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.17
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4