3-(3-hydroxy-1,2-oxazol-5-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 576302
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(cc(o1)CCC(=O)N(C1CCN(CC1)C)Cc1cnccc1)O
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCc1onc(c1)O)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O3/c1-21-9-6-15(7-10-21)22(13-14-3-2-8-19-12-14)18(24)5-4-16-11-17(23)20-25-16/h2-3,8,11-12,15H,4-7,9-10,13H2,1H3,(H,20,23)
• InChIKey: QVHGBEPAVCKCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(3-hydroxy-5-isoxazolyl)-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 6.018693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1644328
• LogD (pH = 7.4): -0.5490553
• Log P: -0.5553184
• 摩尔折射率: 95.2569 cm^3
• 极化性: 36.052338 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.01
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6