1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 362026
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc(=O)n(n1)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23-13-10-18(11-14-23)16-25(15-12-17-6-4-3-5-7-17)21(27)19-8-9-20(26)24(2)22-19/h3-9,18H,10-16H2,1-2H3
• InChIKey: BJGUPBDPDMYJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-N-(2-phenylethyl)pyridazine-3-carboxamide
• 别名: 1-methyl-N-[(1-methyl-4-piperidinyl)methyl]-6-oxo-N-(2-phenylethyl)-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1495018
• LogD (pH = 7.4): 0.46504602
• Log P: 2.0273232
• 摩尔折射率: 108.3813 cm^3
• 极化性: 40.922523 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.61
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6