2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 405761
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)Cn1nc(C)c(cc1=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O2/c1-18-15-22(28)27(24-19(18)2)17-23(29)26(14-11-20-7-5-4-6-8-20)16-21-9-12-25(3)13-10-21/h4-8,15,21H,9-14,16-17H2,1-3H3
• InChIKey: IIEHNMOSNOUQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)acetamide
• 别名: 2-(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609714
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2355621
• LogD (pH = 7.4): 0.37898555
• Log P: 1.941263
• 摩尔折射率: 117.0281 cm^3
• 极化性: 44.606693 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7