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

• ChemBase编号: 613407
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCc2cocc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NCc1cocc1
• InChI: InChI=1S/C21H26N4O3/c26-20-2-1-8-25(20)14-16-5-9-24(10-6-16)21(27)18-3-4-19(23-13-18)22-12-17-7-11-28-15-17/h3-4,7,11,13,15-16H,1-2,5-6,8-10,12,14H2,(H,22,23)
• InChIKey: YYAUXPCOMUKXDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.940107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8098583
• LogD (pH = 7.4): 0.92512035
• Log P: 0.9268243
• 摩尔折射率: 107.8418 cm^3
• 极化性: 39.895496 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 0.89
• LOG S: -2.75
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6