3-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 602652
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(Oc4ncccn4)cc3)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C23H30N4O2/c28-22(27-15-1-2-16-27)11-8-19-5-3-14-26(17-19)18-20-6-9-21(10-7-20)29-23-24-12-4-13-25-23/h4,6-7,9-10,12-13,19H,1-3,5,8,11,14-18H2
• InChIKey: JUSYPLHGPSEFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[4-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)phenoxy]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.008098217
• LogD (pH = 7.4): 1.726337
• Log P: 3.0006468
• 摩尔折射率: 114.0894 cm^3
• 极化性: 44.08734 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.88
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7