2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[1-(cyclohexylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 350468
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(Cn1nc(Cl)ccc1=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27ClN4O2/c19-16-8-9-18(25)23(21-16)13-17(24)20-15-7-4-10-22(12-15)11-14-5-2-1-3-6-14/h8-9,14-15H,1-7,10-13H2,(H,20,24)
• InChIKey: SSBKTFVDDZMSDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.735958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4671031
• LogD (pH = 7.4): -0.034246672
• Log P: 1.8558583
• 摩尔折射率: 99.4203 cm^3
• 极化性: 38.004414 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.34
• LOG S: -3.94
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5