2-methyl-6-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 379841
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1=C(C(=O)N2CC(N3Cc4c(CC3)cccc4)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-22-19(25)9-8-18(21-22)20(26)24-11-4-7-17(14-24)23-12-10-15-5-2-3-6-16(15)13-23/h2-3,5-6,17H,4,7-14H2,1H3
• InChIKey: ZZLQITUJIBQKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.029167
• LogD (pH = 7.4): 0.7443428
• Log P: 1.6499509
• 摩尔折射率: 100.8271 cm^3
• 极化性: 38.5161 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.35
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2