1-({1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 428858
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCC1)CC1CN(c2nnc(c3c(OC)cccc3)cc2)CCC1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C21H26N4O2/c1-27-19-8-3-2-7-17(19)18-10-11-20(23-22-18)24-12-4-6-16(14-24)15-25-13-5-9-21(25)26/h2-3,7-8,10-11,16H,4-6,9,12-15H2,1H3
• InChIKey: OILLYCPAGVWNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3336346
• LogD (pH = 7.4): 2.336533
• Log P: 2.3365703
• 摩尔折射率: 107.0707 cm^3
• 极化性: 41.32052 Å^3
• 极化表面积: 58.56 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: 1.51
• LOG S: -3.16
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5