N-(1-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 492081
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCC(CC1)Oc1cccnc1)CSc1ccccc1
• InChI: InChI=1S/C23H25N5O3S/c29-22(17-32-21-6-2-1-3-7-21)26-18-13-25-28(15-18)16-23(30)27-11-8-19(9-12-27)31-20-5-4-10-24-14-20/h1-7,10,13-15,19H,8-9,11-12,16-17H2,(H,26,29)
• InChIKey: SMXPVOZIBTWZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-(1-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• 别名: N-(1-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1149474
• LogD (pH = 7.4): 1.1822281
• Log P: 1.183206
• 摩尔折射率: 135.7573 cm^3
• 极化性: 47.416927 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 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: -4.94
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8