3-(hydroxymethyl)-N-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)piperidine-1-carboxamide

• ChemBase编号: 621427
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)N2CC(CO)CCC2)ccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1cccc(c1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C19H20N4O3/c24-12-13-4-3-9-23(11-13)19(25)21-15-6-1-5-14(10-15)18-22-17-16(26-18)7-2-8-20-17/h1-2,5-8,10,13,24H,3-4,9,11-12H2,(H,21,25)
• InChIKey: RQYCJJHITUCEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)piperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-N-(3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.094461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6237012
• LogD (pH = 7.4): 1.623701
• Log P: 1.6237018
• 摩尔折射率: 109.0172 cm^3
• 极化性: 37.662186 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3