2-{5-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 695396
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H23N3O4/c1-12-3-4-16-13(2)20(28-18(16)9-12)21(27)24-7-5-14(6-8-24)17-10-15(22-23-17)11-19(25)26/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,22,23)(H,25,26)
• InChIKey: ARSYSPLUTUPYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0596194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3620701
• LogD (pH = 7.4): -0.30799183
• Log P: 2.8182247
• 摩尔折射率: 105.0939 cm^3
• 极化性: 40.157516 Å^3
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.15
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 4