2-methyl-5-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 587926
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C2CN(C(C)C)CCC2)CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O2/c1-14(2)23-6-4-5-15(13-23)18(25)22-9-7-21(8-10-22)16-11-17(24)20(3)19-12-16/h11-12,14-15H,4-10,13H2,1-3H3
• InChIKey: RYLQXDNTSBKEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(1-isopropylpiperidine-3-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-{4-[(1-isopropyl-3-piperidinyl)carbonyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3091042
• LogD (pH = 7.4): -2.0778303
• Log P: 0.09225659
• 摩尔折射率: 99.6128 cm^3
• 极化性: 37.276775 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.17
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3