6-[3-oxo-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 411637
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)16-5-7-17(8-6-16)22-19-4-3-13-25(14-19)21(27)12-10-18-9-11-20(26)24-23-18/h5-8,15,19,22H,3-4,9-14H2,1-2H3,(H,24,26)
• InChIKey: VLDDARLCUIYMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-oxo-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-(3-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-3-oxopropyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9656768
• LogD (pH = 7.4): 2.027189
• Log P: 2.0280454
• 摩尔折射率: 107.5611 cm^3
• 极化性: 40.701656 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -5.3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5