6-(3-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 392531
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C20H28N4O4/c1-27-17-8-5-15(12-18(17)28-2)21-16-4-3-11-24(13-16)20(26)10-7-14-6-9-19(25)23-22-14/h5,8,12,16,21H,3-4,6-7,9-11,13H2,1-2H3,(H,23,25)
• InChIKey: KTVSLVVLHLNBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-(3-{3-[(3,4-dimethoxyphenyl)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: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34985512
• LogD (pH = 7.4): 0.46597898
• Log P: 0.4676937
• 摩尔折射率: 106.2967 cm^3
• 极化性: 40.331875 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.88
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5