1-(1-{6-[(1,3-dihydroxypropan-2-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 348970
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)c2cnc(NC(CO)CO)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)CO
• InChI: InChI=1S/C19H29N3O4/c1-13(2)8-17(25)15-4-3-7-22(10-15)19(26)14-5-6-18(20-9-14)21-16(11-23)12-24/h5-6,9,13,15-16,23-24H,3-4,7-8,10-12H2,1-2H3,(H,20,21)
• InChIKey: CAZPLNQNZYXBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[(1,3-dihydroxypropan-2-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{6-[(1,3-dihydroxypropan-2-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-{1-[(6-{[2-hydroxy-1-(hydroxymethyl)ethyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.728981
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6813926
• LogD (pH = 7.4): 0.7895478
• Log P: 0.79113173
• 摩尔折射率: 101.0905 cm^3
• 极化性: 37.96512 Å^3
• 极化表面积: 102.76 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: 5
• 质子供体: 3
• Log P: 0.51
• LOG S: -2.29
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 8