1-[3-(dimethylamino)pyrazin-2-yl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 775002
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(c(nccn1)N(C)C)N1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccnc1N(C)C)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24N4O3/c1-25(2)19-20(24-12-11-23-19)26-13-9-22(10-14-26,21(27)28)29-18-8-7-16-5-3-4-6-17(16)15-18/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,27,28)
• InChIKey: MXXCLVZYFOAJAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7341292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4888659
• LogD (pH = 7.4): -0.015785338
• Log P: 3.0575762
• 摩尔折射率: 111.7872 cm^3
• 极化性: 43.09734 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 3.82
• LOG S: -4.93
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5