1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 731169
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(cc3)cccc4)CC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H24N4O3/c1-15-13-19(25-21(23-2)24-15)26-11-9-22(10-12-26,20(27)28)29-18-8-7-16-5-3-4-6-17(16)14-18/h3-8,13-14H,9-12H2,1-2H3,(H,27,28)(H,23,24,25)
• InChIKey: PCBGIIOVVQTPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.579505
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2200445
• LogD (pH = 7.4): 1.100116
• Log P: 1.2139409
• 摩尔折射率: 112.7545 cm^3
• 极化性: 43.017475 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.2
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5