2-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 673074
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C20H24N4O2/c25-19-12-18(22-9-4-1-5-10-22)13-21-24(19)15-20(26)23-11-8-16-6-2-3-7-17(16)14-23/h2-3,6-7,12-13H,1,4-5,8-11,14-15H2
• InChIKey: KDNQQXXUOKURDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.567045
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3354467
• LogD (pH = 7.4): 1.335447
• Log P: 1.335447
• 摩尔折射率: 102.3162 cm^3
• 极化性: 37.961426 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3