5-[methyl(2-phenylethyl)amino]-2-[(1-methylpiperidin-2-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 546085
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-22-12-7-6-10-18(22)16-24-20(25)14-19(15-21-24)23(2)13-11-17-8-4-3-5-9-17/h3-5,8-9,14-15,18H,6-7,10-13,16H2,1-2H3
• InChIKey: ZDCSTROYIRMGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-[(1-methylpiperidin-2-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-[(1-methylpiperidin-2-yl)methyl]pyridazin-3-one
• 别名: 5-[methyl(2-phenylethyl)amino]-2-[(1-methylpiperidin-2-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13196176
• LogD (pH = 7.4): 1.6416357
• Log P: 2.5442386
• 摩尔折射率: 103.7507 cm^3
• 极化性: 38.93695 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6