1-(3-cyanopyrazin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 324119
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(nccc4)cc3)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C20H17N5O3/c21-13-17-18(24-9-8-23-17)25-10-5-20(6-11-25,19(26)27)28-15-3-4-16-14(12-15)2-1-7-22-16/h1-4,7-9,12H,5-6,10-11H2,(H,26,27)
• InChIKey: VBZPZBFWDYOVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanopyrazin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-cyanopyrazin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(3-cyanopyrazin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.651861
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.32217303
• LogD (pH = 7.4): -1.4459794
• Log P: 0.48973736
• 摩尔折射率: 99.8658 cm^3
• 极化性: 39.23679 Å^3
• 极化表面积: 112.23 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: 7
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.25
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 4