N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 778840
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(C(=O)NC2CN(CC3CCCCC3)CCC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c1-21-17(23)10-9-16(20-21)18(24)19-15-8-5-11-22(13-15)12-14-6-3-2-4-7-14/h9-10,14-15H,2-8,11-13H2,1H3,(H,19,24)
• InChIKey: ZXTCZKHRQYFNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.070503905
• Log P: 1.9015983
• 摩尔折射率: 94.8232 cm^3
• 极化性: 36.132095 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.372357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3997643

Provided by Chembridge

• Log P: 2.13
• LOG S: -4.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1