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

• ChemBase编号: 430372
• 分子式: C31H36N4O3
• 平均质量: 512.64254
• 单一同位素质量: 512.27874103
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(N2CC(CO)CCC2)CC1)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H36N4O3/c36-20-21-6-5-15-35(18-21)23-13-16-34(17-14-23)19-22-11-12-28(30(37)32-22)31(38)33-29-26-9-3-1-7-24(26)25-8-2-4-10-27(25)29/h1-4,7-12,21,23,29,36H,5-6,13-20H2,(H,32,37)(H,33,38)
• InChIKey: NIEZZJHDHSODCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.7738199
• Log P: 1.3487581
• 摩尔折射率: 151.7963 cm^3
• 极化性: 58.967335 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 10.467091
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0990324

Provided by Chembridge

• Log P: 1.39
• LOG S: -5.51
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3