1-(cyclohexylmethyl)-3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}urea

• ChemBase编号: 833325
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)NCC2CCCCC2)CC1)C
• Canonical SMILES: O=C(NCC1CCCCC1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H31N5O2/c1-23-18(25)11-17(14-22-23)24-9-7-16(8-10-24)13-21-19(26)20-12-15-5-3-2-4-6-15/h11,14-16H,2-10,12-13H2,1H3,(H2,20,21,26)
• InChIKey: QOHZNOYNRHYAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}urea
• IUPAC传统名: 1-(cyclohexylmethyl)-3-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}urea
• 别名: N-(cyclohexylmethyl)-N'-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.212183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0973635
• LogD (pH = 7.4): 1.0973654
• Log P: 1.0973654
• 摩尔折射率: 103.5138 cm^3
• 极化性: 38.731064 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.03
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5