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

• ChemBase编号: 568397
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSc2ccccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C21H26N4O3S/c26-20(15-29-18-4-2-1-3-5-18)24-11-7-17(8-12-24)25-19(6-10-22-25)23-21(27)16-9-13-28-14-16/h1-6,10,16-17H,7-9,11-15H2,(H,23,27)
• InChIKey: JGHRESVUNPFSCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1055365
• LogD (pH = 7.4): 1.105609
• Log P: 1.1056104
• 摩尔折射率: 125.2011 cm^3
• 极化性: 43.53681 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -4.82
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6