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

• ChemBase编号: 459578
• 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)OCc2ccccc2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c22-19(17-18(15-6-7-15)24-13-20-17)21-10-8-16(9-11-21)23-12-14-4-2-1-3-5-14/h1-5,13,15-16H,6-12H2
• InChIKey: VZGDROVPRHEUOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9079698
• LogD (pH = 7.4): 1.9079698
• Log P: 1.9079698
• 摩尔折射率: 90.6984 cm^3
• 极化性: 34.483753 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.96
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5