1-{[1-(7-methoxy-4-methylquinolin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 752260
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nnn(c1)CC1CN(c2nc3c(c(c2)C)ccc(c3)OC)CCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C20H23N5O3/c1-13-8-19(21-17-9-15(28-2)5-6-16(13)17)24-7-3-4-14(10-24)11-25-12-18(20(26)27)22-23-25/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,26,27)
• InChIKey: ZAVISBILIDDGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(7-methoxy-4-methylquinolin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(7-methoxy-4-methylquinolin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(7-methoxy-4-methylquinolin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0245085
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5083276
• LogD (pH = 7.4): 1.0020062
• Log P: 1.5195878
• 摩尔折射率: 116.6106 cm^3
• 极化性: 40.465076 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.41
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5