2-methyl-5-[4-(1-propanoylpiperidine-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 633216
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C2CN(C(=O)CC)CCC2)CC1)C
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H27N5O3/c1-3-16(24)23-6-4-5-14(13-23)18(26)22-9-7-21(8-10-22)15-11-17(25)20(2)19-12-15/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: VPJPVQLKPGQSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(1-propanoylpiperidine-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(1-propanoylpiperidine-3-carbonyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-{4-[(1-propionyl-3-piperidinyl)carbonyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7536978
• LogD (pH = 7.4): -0.7536962
• Log P: -0.7536962
• 摩尔折射率: 99.3435 cm^3
• 极化性: 37.0043 Å^3
• 极化表面积: 76.53 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: -0.43
• LOG S: -2.78
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3