3-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-methylpyridazine

• ChemBase编号: 852304
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2nnc(cc2)C)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1ccc(nn1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-6-9-18(21-20-13)22-10-4-5-15(12-22)19(23)14-7-8-16(24-2)17(11-14)25-3/h6-9,11,15H,4-5,10,12H2,1-3H3
• InChIKey: RNMMTHHUZRYHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-methylpyridazine
• IUPAC传统名: 3-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-methylpyridazine
• 别名: (3,4-dimethoxyphenyl)[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.310966
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2545958
• LogD (pH = 7.4): 2.2772925
• Log P: 2.2775896
• 摩尔折射率: 98.0694 cm^3
• 极化性: 36.45735 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 2.27
• LOG S: -3.63
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5