2-(4-methoxyphenyl)-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 357451
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(ncc(CN2CC(N3CCCC3)CCC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C21H28N4O/c1-26-20-8-6-18(7-9-20)21-22-13-17(14-23-21)15-24-10-4-5-19(16-24)25-11-2-3-12-25/h6-9,13-14,19H,2-5,10-12,15-16H2,1H3
• InChIKey: JGLJLROTTKXQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(4-methoxyphenyl)-5-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7553848
• LogD (pH = 7.4): 0.56344813
• Log P: 2.945684
• 摩尔折射率: 115.9106 cm^3
• 极化性: 41.362965 Å^3
• 极化表面积: 41.49 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: 2.89
• LOG S: -1.87
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4