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

• ChemBase编号: 621942
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c23-18(8-12-1-2-16-17(7-12)27-11-26-16)22-5-3-13(4-6-22)15-9-14(20-21-15)10-19(24)25/h1-2,7,9,13H,3-6,8,10-11H2,(H,20,21)(H,24,25)
• InChIKey: YLTPJPHYKJDPTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.05962
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14049838
• LogD (pH = 7.4): -1.8105602
• Log P: 1.3156563
• 摩尔折射率: 96.1112 cm^3
• 极化性: 36.837353 Å^3
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.96
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 5