3-chloro-6-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}pyridazine

• ChemBase编号: 450855
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(c2nnc(cc2)Cl)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C19H22ClN3O2/c1-13(2)25-16-7-3-5-14(11-16)19(24)15-6-4-10-23(12-15)18-9-8-17(20)21-22-18/h3,5,7-9,11,13,15H,4,6,10,12H2,1-2H3
• InChIKey: VCUSAKKGISYKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-chloro-6-[3-(3-isopropoxybenzoyl)piperidin-1-yl]pyridazine
• 别名: [1-(6-chloropyridazin-3-yl)piperidin-3-yl](3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.117598
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9013703
• LogD (pH = 7.4): 3.901494
• Log P: 3.9014955
• 摩尔折射率: 102.0482 cm^3
• 极化性: 37.79635 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.99
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5