N-(9H-fluoren-9-yl)-6-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 358843
• 分子式: C30H36N4O3
• 平均质量: 500.63184
• 单一同位素质量: 500.27874103
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CCN(CC1)C)CCCOC)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1ccc(c(=O)[nH]1)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H36N4O3/c1-33-17-14-22(15-18-33)34(16-7-19-37-2)20-21-12-13-27(29(35)31-21)30(36)32-28-25-10-5-3-8-23(25)24-9-4-6-11-26(24)28/h3-6,8-13,22,28H,7,14-20H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: LAPAGXFNPRZHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-6-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-6-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-9H-fluoren-9-yl-6-{[(3-methoxypropyl)(1-methyl-4-piperidinyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.274299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.569555
• LogD (pH = 7.4): 0.02764652
• Log P: 1.7988708
• 摩尔折射率: 149.2617 cm^3
• 极化性: 57.93192 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -4.7
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 8