3-[2-(3-methoxyphenyl)ethyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine

• ChemBase编号: 365084
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CC(CCc3cc(OC)ccc3)CCC2)c(nco1)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C19H24N2O3/c1-14-18(24-13-20-14)19(22)21-10-4-6-16(12-21)9-8-15-5-3-7-17(11-15)23-2/h3,5,7,11,13,16H,4,6,8-10,12H2,1-2H3
• InChIKey: BAVUDPWXSPLINI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3451097
• LogD (pH = 7.4): 2.34511
• Log P: 2.34511
• 摩尔折射率: 92.482 cm^3
• 极化性: 35.119972 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: 2.53
• LOG S: -3.91
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4