N-methyl-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 738570
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1(nc(ccc1=O)C)CC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C20H32N4O2/c1-17-9-10-18(25)24(21-17)15-19(26)22(2)16-20(11-5-3-6-12-20)23-13-7-4-8-14-23/h9-10H,3-8,11-16H2,1-2H3
• InChIKey: SLBIKZJGRFZUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-6-oxopyridazin-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: N-methyl-2-(3-methyl-6-oxo-1(6H)-pyridazinyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.630373
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7957162
• LogD (pH = 7.4): -0.7026725
• Log P: 1.6372212
• 摩尔折射率: 104.0992 cm^3
• 极化性: 39.81069 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5