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

• ChemBase编号: 739516
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(Cc2ccc(CC(=O)O)cc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H25N3O2/c23-19(24)14-16-5-7-17(8-6-16)15-21-11-2-1-4-18(21)9-13-22-12-3-10-20-22/h3,5-8,10,12,18H,1-2,4,9,11,13-15H2,(H,23,24)
• InChIKey: SSYKMWCBBMQSBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8907847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.013072426
• LogD (pH = 7.4): 0.018532857
• Log P: 0.020302922
• 摩尔折射率: 105.5783 cm^3
• 极化性: 36.366295 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.57
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7