N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase编号: 602937
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(onc(c1)CC)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-2-23-15-24(30-27-23)18-28-14-6-7-19(17-28)16-26-25(29)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-13,15,19H,2,6-7,14,16-18H2,1H3,(H,26,29)
• InChIKey: MSVQIWTWOAMOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({1-[(3-ethylisoxazol-5-yl)methyl]piperidin-3-yl}methyl)biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.915756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7334539
• LogD (pH = 7.4): 3.4760995
• Log P: 4.064677
• 摩尔折射率: 120.4901 cm^3
• 极化性: 46.99652 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.23
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7