4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid

• ChemBase编号: 6001
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: O=C(N1CCC(CC1)Cc1cc2ccccc2nc1)O
• Canonical SMILES: OC(=O)N1CCC(CC1)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)
• InChIKey: QUAGUFNCKDDJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
• IUPAC传统名: 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
• 别名: 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid

登记号

• PubChem SID: 99444856; 160969426
• PubChem CID: 24892821

理论计算性质

JChem

• Acid pKa: 4.062666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3622502
• LogD (pH = 7.4): -0.27303082
• Log P: 1.7905388
• 摩尔折射率: 76.4217 cm^3
• 极化性: 30.674442 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.33
• LOG S: -3.48
• 溶解度: 8.86e-02 g/l

详细说明

DrugBank - DB08385

Drug information: experimental