2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 632261
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C21H34N4O2/c1-17-14-19(26)25(22-18(17)2)15-20(27)23(3)16-21(10-6-4-7-11-21)24-12-8-5-9-13-24/h14H,4-13,15-16H2,1-3H3
• InChIKey: XEGVAPMWSOIDQP-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-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: 2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.630361
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4001657
• LogD (pH = 7.4): -0.30712202
• Log P: 2.0327716
• 摩尔折射率: 108.4563 cm^3
• 极化性: 41.6509 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: 1.87
• LOG S: -3.53
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5