1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 615064
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c([nH]nc1C)C)CN1CCC(C(=O)O)(Oc2cnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)Cc1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-12-4-5-15(10-19-12)25-18(17(23)24)6-8-22(9-7-18)11-16-13(2)20-21-14(16)3/h4-5,10H,6-9,11H2,1-3H3,(H,20,21)(H,23,24)
• InChIKey: KTKNGPSRVBYSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1390173
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0486834
• LogD (pH = 7.4): -1.9486581
• Log P: -1.9259233
• 摩尔折射率: 94.5725 cm^3
• 极化性: 36.01988 Å^3
• 极化表面积: 91.34 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: 2
• Log P: 1.83
• LOG S: -5.34
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5