N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 457196
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1=C(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)CCC(=O)N1C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1=NN(C(=O)CC1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H32N4O3/c1-24-13-10-18(11-14-24)16-26(15-12-17-4-6-19(29-3)7-5-17)22(28)20-8-9-21(27)25(2)23-20/h4-7,18H,8-16H2,1-3H3
• InChIKey: OSPSAEAWTWNIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methyl-4-piperidinyl)methyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4325751
• LogD (pH = 7.4): 0.18197279
• Log P: 1.74425
• 摩尔折射率: 113.7745 cm^3
• 极化性: 43.686047 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.45
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6