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

• ChemBase编号: 535268
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC(CCO)C)cc1
• Canonical SMILES: OCCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-15(8-12-25)22-18-5-4-17(13-21-18)20(27)23-10-6-16(7-11-23)14-24-9-2-3-19(24)26/h4-5,13,15-16,25H,2-3,6-12,14H2,1H3,(H,21,22)
• InChIKey: OLSYGRDRRZJAGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27218768
• LogD (pH = 7.4): -0.15322883
• Log P: -0.1514616
• 摩尔折射率: 106.2923 cm^3
• 极化性: 39.582382 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.83
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7