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

• ChemBase编号: 333986
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2ccc(cc2)OC)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C22H28N4O4/c1-29-19-4-2-16(3-5-19)14-21(27)25-11-7-18(8-12-25)26-20(6-10-23-26)24-22(28)17-9-13-30-15-17/h2-6,10,17-18H,7-9,11-15H2,1H3,(H,24,28)
• InChIKey: UUUHAEYPSLXSDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7907469
• LogD (pH = 7.4): 0.7908195
• Log P: 0.79082084
• 摩尔折射率: 123.9808 cm^3
• 极化性: 43.019432 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 1.95
• LOG S: -4.52
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5