1-(5,6-dimethylpyrimidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 356518
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(c(ncn1)C)C)N1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc(c1C)C)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-15-16(2)23-14-24-20(15)25-11-9-22(10-12-25,21(26)27)28-19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13-14H,9-12H2,1-2H3,(H,26,27)
• InChIKey: YVVXPLOZDUURNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethylpyrimidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5,6-dimethylpyrimidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(5,6-dimethylpyrimidin-4-yl)-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.682208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7273833
• LogD (pH = 7.4): 0.5546275
• Log P: 1.8318335
• 摩尔折射率: 107.6559 cm^3
• 极化性: 41.80294 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.7
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4