1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 704566
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: n1c(N2CCC(C(=O)O)(CC3OCCCC3)CC2)ccc2c1c(Cl)ccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ccc2c(n1)c(Cl)ccc2)CC1CCCCO1
• InChI: InChI=1S/C21H25ClN2O3/c22-17-6-3-4-15-7-8-18(23-19(15)17)24-11-9-21(10-12-24,20(25)26)14-16-5-1-2-13-27-16/h3-4,6-8,16H,1-2,5,9-14H2,(H,25,26)
• InChIKey: VCHJKPQWUDDZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 1-(8-chloroquinolin-2-yl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.55589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4070292
• LogD (pH = 7.4): 1.6828957
• Log P: 4.0735507
• 摩尔折射率: 105.5022 cm^3
• 极化性: 41.80834 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.54
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4