2-(5-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 841979
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)COc2cnccc2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)COc1cccnc1
• InChI: InChI=1S/C17H20N4O4/c22-16(11-25-14-2-1-5-18-10-14)21-6-3-12(4-7-21)15-8-13(19-20-15)9-17(23)24/h1-2,5,8,10,12H,3-4,6-7,9,11H2,(H,19,20)(H,23,24)
• InChIKey: JDECBXKPNFAJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9823675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2485228
• LogD (pH = 7.4): -2.894167
• Log P: -0.67278826
• 摩尔折射率: 89.4276 cm^3
• 极化性: 34.152134 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.98
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 6