2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(piperidin-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 820767
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-17-15-20(23-27-17)21-7-3-6-14-25(21)22(26)19-10-8-18(9-11-19)16-24-12-4-2-5-13-24/h8-11,15,21H,2-7,12-14,16H2,1H3
• InChIKey: NGYDNQVXLZTFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(piperidin-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(piperidin-1-ylmethyl)benzoyl]piperidine
• 别名: 2-(5-methyl-3-isoxazolyl)-1-[4-(1-piperidinylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3241389
• LogD (pH = 7.4): 1.9432539
• Log P: 3.4953754
• 摩尔折射率: 108.1839 cm^3
• 极化性: 40.81744 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.47
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4