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

• ChemBase编号: 597924
• 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)Cc2cc(OC)ccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C22H28N4O4/c1-29-19-4-2-3-16(13-19)14-21(27)25-10-6-18(7-11-25)26-20(5-9-23-26)24-22(28)17-8-12-30-15-17/h2-5,9,13,17-18H,6-8,10-12,14-15H2,1H3,(H,24,28)
• InChIKey: MZQFZVOWQAJAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[2-(3-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: 43.01946 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