4-(2-methoxyphenoxy)-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 724211
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(c(N2CCCC2)nccn1)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1nccnc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C21H26N4O4/c1-28-16-6-2-3-7-17(16)29-21(20(26)27)8-14-25(15-9-21)19-18(22-10-11-23-19)24-12-4-5-13-24/h2-3,6-7,10-11H,4-5,8-9,12-15H2,1H3,(H,26,27)
• InChIKey: GMFQPQFVNLIJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(3-pyrrolidin-1-ylpyrazin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.382584
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.36993155
• LogD (pH = 7.4): -0.87585247
• Log P: 2.233084
• 摩尔折射率: 109.3412 cm^3
• 极化性: 41.11545 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.73
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6