2-methyl-6-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 648791
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: N1=C(C(=O)N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C23H32N6O3/c1-26-21(30)10-8-19(25-26)23(32)29-12-4-5-18(17-29)7-9-22(31)28-15-13-27(14-16-28)20-6-2-3-11-24-20/h2-3,6,11,18H,4-5,7-10,12-17H2,1H3
• InChIKey: PSLGJNLUMHJPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carbonyl)-4,5-dihydropyridazin-3-one
• 别名: 2-methyl-6-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)carbonyl]-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.074010454
• LogD (pH = 7.4): 0.8991129
• Log P: 0.9410491
• 摩尔折射率: 121.4764 cm^3
• 极化性: 45.927135 Å^3
• 极化表面积: 89.42 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: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.52
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 5