1-(4-methyl-1,3-oxazole-5-carbonyl)-3-(2-phenylethyl)piperidine

• ChemBase编号: 549084
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)CCC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-14-17(22-13-19-14)18(21)20-11-5-8-16(12-20)10-9-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3
• InChIKey: LIJXWCNLNALSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-3-(2-phenylethyl)piperidine
• IUPAC传统名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-3-(2-phenylethyl)piperidine
• 别名: 1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.502781
• LogD (pH = 7.4): 2.5027812
• Log P: 2.5027812
• 摩尔折射率: 86.0188 cm^3
• 极化性: 32.59338 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.18
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4