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

• ChemBase编号: 378202
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(CC1)CC1CCCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCCCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H28N2O3/c25-21(26)22(27-19-8-9-20-18(15-19)7-4-12-23-20)10-13-24(14-11-22)16-17-5-2-1-3-6-17/h4,7-9,12,15,17H,1-3,5-6,10-11,13-14,16H2,(H,25,26)
• InChIKey: XPSJDDFGZSFCFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.356317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0451283
• LogD (pH = 7.4): 1.0878333
• Log P: 1.0877504
• 摩尔折射率: 103.763 cm^3
• 极化性: 42.142113 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: 1.78
• LOG S: -5.48
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5