5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 692440
• 分子式: C24H32FN5O2
• 平均质量: 441.5415832
• 单一同位素质量: 441.25400351
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CC1CN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C24H32FN5O2/c25-20-4-7-22(8-5-20)32-16-14-26-13-10-21-6-9-23(31)30(21)18-19-3-1-15-29(17-19)24-27-11-2-12-28-24/h2,4-5,7-8,11-12,19,21,26H,1,3,6,9-10,13-18H2
• InChIKey: PLSCSHGKHPIHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrrolidin-2-one
• 别名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81394917
• LogD (pH = 7.4): 0.28178442
• Log P: 2.3615012
• 摩尔折射率: 122.4623 cm^3
• 极化性: 46.681538 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.85
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 10