2-cyclopentyl-N-[3-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 789079
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: N1(C(=O)CC(C1)CNC1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC1CCN(CC1)c1cccc(c1)NC(=O)CC1CCCC1
• InChI: InChI=1S/C25H38N4O2/c1-2-28-18-20(15-25(28)31)17-26-21-10-12-29(13-11-21)23-9-5-8-22(16-23)27-24(30)14-19-6-3-4-7-19/h5,8-9,16,19-21,26H,2-4,6-7,10-15,17-18H2,1H3,(H,27,30)
• InChIKey: LFNFGSRZDNBRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-[3-(4-{[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9277875
• LogD (pH = 7.4): -0.556218
• Log P: 2.309596
• 摩尔折射率: 126.6257 cm^3
• 极化性: 48.20288 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.95
• LOG S: -4.55
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7