N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 672429
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1=C(C(=O)NC2CN(CC3CCCCC3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H30N4O2/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/h14-15H,2-13H2,1H3,(H,19,24)
• InChIKey: PIHLNUNZUTUEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.344408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.513608
• LogD (pH = 7.4): -0.025343182
• Log P: 1.7761964
• 摩尔折射率: 93.7532 cm^3
• 极化性: 36.375965 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.13
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4