3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 390947
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(CC(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)c(onc1C)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28N4O3/c1-15-19(16(2)28-24-15)12-21(27)25-10-7-17(8-11-25)5-6-20(26)23-14-18-4-3-9-22-13-18/h3-4,9,13,17H,5-8,10-12,14H2,1-2H3,(H,23,26)
• InChIKey: QILPOCVEDXBPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.265339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50410867
• LogD (pH = 7.4): 0.5756811
• Log P: 0.57669544
• 摩尔折射率: 106.897 cm^3
• 极化性: 40.4958 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.91
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7