3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridazine

• ChemBase编号: 472086
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)c2nnccc2)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cccnn1
• InChI: InChI=1S/C18H22N4O2/c1-18(2)13-21(17(23)16-5-4-10-19-20-16)11-12-22(18)14-6-8-15(24-3)9-7-14/h4-10H,11-13H2,1-3H3
• InChIKey: SHCBUFHTRMGBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridazine
• IUPAC传统名: 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridazine
• 别名: 3-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7236162
• LogD (pH = 7.4): 1.7371906
• Log P: 1.7373664
• 摩尔折射率: 94.333 cm^3
• 极化性: 34.961353 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.95
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3