1-(cyclopentylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 657135
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(CC1)CC1CCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H26N2O3/c24-20(25)21(9-12-23(13-10-21)15-16-4-1-2-5-16)26-18-7-8-19-17(14-18)6-3-11-22-19/h3,6-8,11,14,16H,1-2,4-5,9-10,12-13,15H2,(H,24,25)
• InChIKey: GWUINYRNWPUBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclopentylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(cyclopentylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3930485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60057265
• LogD (pH = 7.4): 0.64308405
• Log P: 0.64313847
• 摩尔折射率: 99.162 cm^3
• 极化性: 40.298126 Å^3
• 极化表面积: 62.66 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: 1.22
• LOG S: -4.9
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5