4-(cyclopropylmethyl)-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 850942
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CCC(C(=O)O)(CC2CC2)CC1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCC(CC1)(CC1CC1)C(=O)O)C
• InChI: InChI=1S/C21H26N2O3/c1-14-2-5-16-11-17(13-24)19(22-18(16)10-14)23-8-6-21(7-9-23,20(25)26)12-15-3-4-15/h2,5,10-11,15,24H,3-4,6-9,12-13H2,1H3,(H,25,26)
• InChIKey: AGHIUYCGJLGALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(cyclopropylmethyl)-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.282332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.329287
• LogD (pH = 7.4): 1.021738
• Log P: 2.4090059
• 摩尔折射率: 101.4098 cm^3
• 极化性: 39.76103 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.88
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5