6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 695336
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H29N5O3/c26-18-6-5-17(21-22-18)20(28)24-12-7-16(8-13-24)25-11-3-4-15(14-25)19(27)23-9-1-2-10-23/h5-6,15-16H,1-4,7-14H2,(H,22,26)
• InChIKey: KJYOOSYYQPYNFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-2H-pyridazin-3-one
• 别名: 6-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.922429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.780784
• LogD (pH = 7.4): -2.4998393
• Log P: -0.9000485
• 摩尔折射率: 106.6835 cm^3
• 极化性: 40.330425 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.89
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3