1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 475157
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(noc(c1)C)C(=O)N1CCC(Oc2c(C(=O)N3CCCC3)cccc2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)Oc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N3O4/c1-15-14-18(22-28-15)21(26)24-12-8-16(9-13-24)27-19-7-3-2-6-17(19)20(25)23-10-4-5-11-23/h2-3,6-7,14,16H,4-5,8-13H2,1H3
• InChIKey: WHEBRHVWDQDCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(5-methylisoxazol-3-yl)carbonyl]-4-[2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5771964
• LogD (pH = 7.4): 1.5771964
• Log P: 1.5771964
• 摩尔折射率: 105.5465 cm^3
• 极化性: 39.19033 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.27
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4