1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 830345
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)C2CCN(C(=O)C3CCCC3)CC2)C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-15-14-18(22-27-15)19-8-4-5-11-24(19)21(26)17-9-12-23(13-10-17)20(25)16-6-2-3-7-16/h14,16-17,19H,2-13H2,1H3
• InChIKey: APUMVIJIWMCXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-{[1-(cyclopentylcarbonyl)-4-piperidinyl]carbonyl}-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2318888
• LogD (pH = 7.4): 2.2318916
• Log P: 2.2318916
• 摩尔折射率: 103.4274 cm^3
• 极化性: 39.63475 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.73
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3