2-[2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 857522
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(nccc1)CCC1CCN(Cc2c(OCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H25N3O3/c23-19(24)15-25-18-5-2-1-4-17(18)14-21-11-6-16(7-12-21)8-13-22-10-3-9-20-22/h1-5,9-10,16H,6-8,11-15H2,(H,23,24)
• InChIKey: NRCLENLGCFUPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenoxyacetic acid
• 别名: [2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6162431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43373397
• LogD (pH = 7.4): -0.4490124
• Log P: -0.4310895
• 摩尔折射率: 107.0689 cm^3
• 极化性: 37.051773 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.29
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8