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

• ChemBase编号: 553241
• 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(NCC(O)CC)cc1
• Canonical SMILES: CCC(CNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)O
• InChI: InChI=1S/C20H30N4O3/c1-2-17(25)13-22-18-6-5-16(12-21-18)20(27)23-10-7-15(8-11-23)14-24-9-3-4-19(24)26/h5-6,12,15,17,25H,2-4,7-11,13-14H2,1H3,(H,21,22)
• InChIKey: ATODSNUQVVVPBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.890324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18880104
• LogD (pH = 7.4): 0.30930716
• Log P: 0.31110105
• 摩尔折射率: 105.9509 cm^3
• 极化性: 39.582405 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: 0.3
• LOG S: -3.5
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7