5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 333265
• 分子式: C25H33FN4O
• 平均质量: 424.5541232
• 单一同位素质量: 424.26383992
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)CC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C1CCC(N1CC(c1cccnc1)N1CCCCC1)CCNCc1ccccc1F
• InChI: InChI=1S/C25H33FN4O/c26-23-9-3-2-7-20(23)17-28-14-12-22-10-11-25(31)30(22)19-24(21-8-6-13-27-18-21)29-15-4-1-5-16-29/h2-3,6-9,13,18,22,24,28H,1,4-5,10-12,14-17,19H2
• InChIKey: CDJVABFBWVRXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrrolidin-2-one
• 别名: 5-{2-[(2-fluorobenzyl)amino]ethyl}-1-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8338323
• LogD (pH = 7.4): 0.40521842
• Log P: 2.7021437
• 摩尔折射率: 121.5306 cm^3
• 极化性: 47.25214 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -1.76
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 9