1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(4-methylphenoxy)piperidine

• ChemBase编号: 846471
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H22N2O3/c1-13-2-6-15(7-3-13)24-16-8-10-21(11-9-16)19(22)17-18(14-4-5-14)23-12-20-17/h2-3,6-7,12,14,16H,4-5,8-11H2,1H3
• InChIKey: RXUSVENRVORYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(4-methylphenoxy)piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(4-methylphenoxy)piperidine
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-(4-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3879433
• LogD (pH = 7.4): 2.3879433
• Log P: 2.3879433
• 摩尔折射率: 90.6357 cm^3
• 极化性: 34.3971 Å^3
• 极化表面积: 55.57 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: 2.04
• LOG S: -3.32
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4