1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 600246
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: n1c(coc1C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-15-22-18(14-26-15)13-23-10-8-21(9-11-23,20(24)25)27-19-7-6-16-4-2-3-5-17(16)12-19/h2-7,12,14H,8-11,13H2,1H3,(H,24,25)
• InChIKey: ZEQMCHNFGCYCKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5289462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23303938
• LogD (pH = 7.4): -0.63374877
• Log P: -0.23390591
• 摩尔折射率: 99.7874 cm^3
• 极化性: 40.034935 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.15
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5