1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 535573
• 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(CC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C19H25N3O4/c1-15-12-20-22(13-15)19(18(24)25)5-7-21(8-6-19)14-16-3-2-4-17(11-16)26-10-9-23/h2-4,11-13,23H,5-10,14H2,1H3,(H,24,25)
• InChIKey: PWBGDXNQNKPTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[3-(2-hydroxyethoxy)benzyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2222712
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2076851
• LogD (pH = 7.4): -1.2229358
• Log P: -1.206863
• 摩尔折射率: 108.9462 cm^3
• 极化性: 37.6923 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