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

• ChemBase编号: 397192
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2nnc(cc2)C)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)c1ccc(nn1)C)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)25-18-8-4-6-16(12-18)20(24)17-7-5-11-23(13-17)19-10-9-15(3)21-22-19/h4,6,8-10,12,14,17H,5,7,11,13H2,1-3H3
• InChIKey: HGSTZIANQIEVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-6-methylpyridazine
• 别名: (3-isopropoxyphenyl)[1-(6-methylpyridazin-3-yl)piperidin-3-yl]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): 3.18565
• LogD (pH = 7.4): 3.2083466
• Log P: 3.208644
• 摩尔折射率: 100.7736 cm^3
• 极化性: 37.6125 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: 3.17
• LOG S: -4.38
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5