1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 843825
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2c(OCCO)cccc2)CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C19H25N3O4/c1-15-12-20-22(13-15)19(18(24)25)6-8-21(9-7-19)14-16-4-2-3-5-17(16)26-11-10-23/h2-5,12-13,23H,6-11,14H2,1H3,(H,24,25)
• InChIKey: MXIXLGBEKAYIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[2-(2-hydroxyethoxy)benzyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1936867
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2072257
• LogD (pH = 7.4): -1.2308446
• Log P: -1.2067287
• 摩尔折射率: 108.9462 cm^3
• 极化性: 37.692505 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.3
• LOG S: -5.0
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 7