2-methyl-5-(4-{[(3-phenylcyclobutyl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 315356
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1c(=O)n(ncc1N1CCC(CNC2CC(C2)c2ccccc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(CC1)CNC1CC(C1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-24-21(26)13-20(15-23-24)25-9-7-16(8-10-25)14-22-19-11-18(12-19)17-5-3-2-4-6-17/h2-6,13,15-16,18-19,22H,7-12,14H2,1H3
• InChIKey: OCWDZVPZFPCKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[(3-phenylcyclobutyl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{[(3-phenylcyclobutyl)amino]methyl}piperidin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(4-{[(3-phenylcyclobutyl)amino]methyl}piperidin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1957365
• LogD (pH = 7.4): -0.7901396
• Log P: 2.0376415
• 摩尔折射率: 105.982 cm^3
• 极化性: 40.048122 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5