2-(2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 786895
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1([nH]ncc1)C1CN(Cc2c(OCC(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H21N3O3/c21-17(22)12-23-16-6-2-1-4-14(16)11-20-9-3-5-13(10-20)15-7-8-18-19-15/h1-2,4,6-8,13H,3,5,9-12H2,(H,18,19)(H,21,22)
• InChIKey: ZYKVKPIDYFWSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5558002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0398395
• LogD (pH = 7.4): -1.0505874
• Log P: -1.0374554
• 摩尔折射率: 87.4772 cm^3
• 极化性: 33.37566 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -4.83
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6