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

• ChemBase编号: 738125
• 分子式: C24H36FN3O
• 平均质量: 401.5605432
• 单一同位素质量: 401.28424101
• SMILES: N1(CC2(N3CCCCC3)CCCC2)C(=O)CCC1CCNCc1c(F)cccc1
• Canonical SMILES: O=C1CCC(N1CC1(CCCC1)N1CCCCC1)CCNCc1ccccc1F
• InChI: InChI=1S/C24H36FN3O/c25-22-9-3-2-8-20(22)18-26-15-12-21-10-11-23(29)28(21)19-24(13-4-5-14-24)27-16-6-1-7-17-27/h2-3,8-9,21,26H,1,4-7,10-19H2
• InChIKey: GEDZGYUAGOTQDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0222282
• LogD (pH = 7.4): -0.3082935
• Log P: 3.4140465
• 摩尔折射率: 115.7075 cm^3
• 极化性: 45.19774 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -2.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8