1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 594996
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1c(occ1CN1CC(C(=O)O)(CC=C)CCC1)c1ccccc1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1coc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-2-9-19(18(22)23)10-6-11-21(14-19)12-16-13-24-17(20-16)15-7-4-3-5-8-15/h2-5,7-8,13H,1,6,9-12,14H2,(H,22,23)
• InChIKey: RVQAEJJNUGYAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.783161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6083328
• LogD (pH = 7.4): 0.59372026
• Log P: 0.612416
• 摩尔折射率: 101.8645 cm^3
• 极化性: 36.062115 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.43
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6