2-(5-{1-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 368840
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)cc(n2cccc2)ccc1O
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C21H22N4O4/c26-19-4-3-16(24-7-1-2-8-24)13-17(19)21(29)25-9-5-14(6-10-25)18-11-15(22-23-18)12-20(27)28/h1-4,7-8,11,13-14,26H,5-6,9-10,12H2,(H,22,23)(H,27,28)
• InChIKey: GVZBROQTWQHXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[2-hydroxy-5-(pyrrol-1-yl)benzoyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: (5-{1-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.55
• 极化表面积: 111.45 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.059618
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5639807
• LogD (pH = 7.4): -0.111954786
• Log P: 3.0202107
• 摩尔折射率: 118.0262 cm^3
• 极化性: 40.84133 Å^3
• 极化表面积: 111.45 Å^2
• 可自由旋转的化学键: 5