4-(cyclopropylmethyl)-1-(8-methoxy-4-methylquinolin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 388714
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n1c(N2CCC(C(=O)O)(CC3CC3)CC2)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1CCC(CC1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-14-12-18(22-19-16(14)4-3-5-17(19)26-2)23-10-8-21(9-11-23,20(24)25)13-15-6-7-15/h3-5,12,15H,6-11,13H2,1-2H3,(H,24,25)
• InChIKey: VRDFYYAUKQXLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(8-methoxy-4-methylquinolin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(8-methoxy-4-methylquinolin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(cyclopropylmethyl)-1-(8-methoxy-4-methylquinolin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1155763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.155552
• LogD (pH = 7.4): 1.5138767
• Log P: 3.4744585
• 摩尔折射率: 101.0571 cm^3
• 极化性: 39.8279 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.69
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5