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

• ChemBase编号: 325642
• 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(NCCCCO)cc1
• Canonical SMILES: OCCCCNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C20H30N4O3/c25-13-2-1-9-21-18-6-5-17(14-22-18)20(27)23-11-7-16(8-12-23)15-24-10-3-4-19(24)26/h5-6,14,16,25H,1-4,7-13,15H2,(H,21,22)
• InChIKey: HAFTZZYOUQRYNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17926303
• LogD (pH = 7.4): -0.052575458
• Log P: -0.050673954
• 摩尔折射率: 106.5181 cm^3
• 极化性: 39.58248 Å^3
• 极化表面积: 85.77 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: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.21
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 8