1-[(1-{6-[(2-hydroxyethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 585596
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C18H26N4O3/c23-11-7-19-16-4-3-15(12-20-16)18(25)21-9-5-14(6-10-21)13-22-8-1-2-17(22)24/h3-4,12,14,23H,1-2,5-11,13H2,(H,19,20)
• InChIKey: ZIITWMLYYMZYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(2-hydroxyethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[(2-hydroxyethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-({6-[(2-hydroxyethyl)amino]pyridin-3-yl}carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7509911
• LogD (pH = 7.4): -0.62980205
• Log P: -0.6279964
• 摩尔折射率: 97.0081 cm^3
• 极化性: 35.913204 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.54
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6