N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide

• ChemBase编号: 783647
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(SC)cc1)NC(=O)C1COCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C21H28N4O2S/c1-28-19-4-2-16(3-5-19)14-24-11-7-18(8-12-24)25-20(6-10-22-25)23-21(26)17-9-13-27-15-17/h2-6,10,17-18H,7-9,11-15H2,1H3,(H,23,26)
• InChIKey: XALLOJGLXIOKGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39441743
• LogD (pH = 7.4): 1.3797541
• Log P: 2.2399483
• 摩尔折射率: 125.896 cm^3
• 极化性: 43.748646 Å^3
• 极化表面积: 59.39 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: 2.04
• LOG S: -4.62
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5