N-(1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 505525
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: c1(n(ncc1)C1CCN(C(=O)COc2c(OC)cccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C22H28N4O5/c1-29-18-4-2-3-5-19(18)31-15-21(27)25-11-7-17(8-12-25)26-20(6-10-23-26)24-22(28)16-9-13-30-14-16/h2-6,10,16-17H,7-9,11-15H2,1H3,(H,24,28)
• InChIKey: NUXURDCLNREDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[2-(2-methoxyphenoxy)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.3840065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47331068
• LogD (pH = 7.4): 0.47338325
• Log P: 0.47338462
• 摩尔折射率: 125.221 cm^3
• 极化性: 43.729614 Å^3
• 极化表面积: 94.92 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: 7
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.85
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 6