3-chloro-6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyridazine

• ChemBase编号: 793687
• 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(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)c1ccc(nn1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-12-9-15(10-13(2)19(12)25-3)18(24)14-5-4-8-23(11-14)17-7-6-16(20)21-22-17/h6-7,9-10,14H,4-5,8,11H2,1-3H3
• InChIKey: KACVVDBTCIEABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyridazine
• IUPAC传统名: 3-chloro-6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyridazine
• 别名: [1-(6-chloropyridazin-3-yl)piperidin-3-yl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.502377
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.15483
• LogD (pH = 7.4): 4.154954
• Log P: 4.1549554
• 摩尔折射率: 102.9632 cm^3
• 极化性: 37.64669 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.94
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4