1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 728498
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)O)(Oc2cc3c(nccc3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cnn(c1C)C)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H24N4O3/c1-15-17(13-23-24(15)2)14-25-10-7-21(8-11-25,20(26)27)28-18-5-6-19-16(12-18)4-3-9-22-19/h3-6,9,12-13H,7-8,10-11,14H2,1-2H3,(H,26,27)
• InChIKey: FTZORMOZQRSSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.047121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71253747
• LogD (pH = 7.4): -0.7245243
• Log P: -0.68492025
• 摩尔折射率: 116.6837 cm^3
• 极化性: 41.735413 Å^3
• 极化表面积: 80.48 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: -0.58
• LOG S: -3.55
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5