1-(3,6-dimethylpyrazin-2-yl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 521411
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(CN(c2nc(cnc2C)C)CCC1)(C(=O)O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)c1nc(C)cnc1C)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-14-12-21-15(2)18(22-14)23-9-5-8-20(13-23,19(24)25)11-16-6-4-7-17(10-16)26-3/h4,6-7,10,12H,5,8-9,11,13H2,1-3H3,(H,24,25)
• InChIKey: FUVMBJIVINPEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethylpyrazin-2-yl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3,6-dimethylpyrazin-2-yl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(3,6-dimethylpyrazin-2-yl)-3-(3-methoxybenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0568457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.237162
• LogD (pH = 7.4): -0.42681614
• Log P: 2.5182562
• 摩尔折射率: 99.5574 cm^3
• 极化性: 37.9978 Å^3
• 极化表面积: 75.55 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: 3.26
• LOG S: -4.18
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5