6-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 412529
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C20H25N3O4/c1-13(2)27-16-7-3-5-14(11-16)19(25)15-6-4-10-23(12-15)20(26)17-8-9-18(24)22-21-17/h3,5,7,11,13,15H,4,6,8-10,12H2,1-2H3,(H,22,24)
• InChIKey: WDEHGTJQERCXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7766726
• LogD (pH = 7.4): 1.7766509
• Log P: 1.776673
• 摩尔折射率: 100.4535 cm^3
• 极化性: 38.558483 Å^3
• 极化表面积: 88.07 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: 1
• Log P: 2.91
• LOG S: -3.98
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4