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

• ChemBase编号: 492180
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(nnn(c1)CC1CN(c2c3c(cc(cc3)Cl)ncc2)CCC1)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C18H18ClN5O2/c19-13-3-4-14-15(8-13)20-6-5-17(14)23-7-1-2-12(9-23)10-24-11-16(18(25)26)21-22-24/h3-6,8,11-12H,1-2,7,9-10H2,(H,25,26)
• InChIKey: NNHYKGLMFGYVAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0245268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6677281
• LogD (pH = 7.4): 1.2672095
• Log P: 1.6757132
• 摩尔折射率: 109.5975 cm^3
• 极化性: 38.06794 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.29
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4