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

• ChemBase编号: 473949
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1c(N2Cc3c(CC2)cccc3)cnn(c1=O)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-23-11-5-4-8-19(23)10-13-25-21(26)14-20(15-22-25)24-12-9-17-6-2-3-7-18(17)16-24/h2-3,6-7,14-15,19H,4-5,8-13,16H2,1H3
• InChIKey: SSAIMOVTAHKPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[2-(1-methyl-2-piperidinyl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87303925
• LogD (pH = 7.4): 0.6929346
• Log P: 2.3554256
• 摩尔折射率: 107.1707 cm^3
• 极化性: 40.04369 Å^3
• 极化表面积: 39.15 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: 0
• Log P: 3.23
• LOG S: -4.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4