N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 786517
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: n1oc(cc1CC)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O3/c1-2-19-15-23(31-27-19)16-26-24(29)18-6-8-21(9-7-18)30-22-10-13-28(14-11-22)17-20-5-3-4-12-25-20/h3-9,12,15,22H,2,10-11,13-14,16-17H2,1H3,(H,26,29)
• InChIKey: DDGRJVPSJRJALP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.713149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6836367
• LogD (pH = 7.4): 2.1487198
• Log P: 2.3458953
• 摩尔折射率: 119.0314 cm^3
• 极化性: 45.397083 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.03
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7