N-(1-{2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 423159
• 分子式: C24H25ClN4O3S
• 平均质量: 484.9983
• 单一同位素质量: 484.13358936
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N1CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCC(CC1)Oc1ccc(cc1)Cl)CSc1ccccc1
• InChI: InChI=1S/C24H25ClN4O3S/c25-18-6-8-20(9-7-18)32-21-10-12-28(13-11-21)24(31)16-29-15-19(14-26-29)27-23(30)17-33-22-4-2-1-3-5-22/h1-9,14-15,21H,10-13,16-17H2,(H,27,30)
• InChIKey: XSLGTRKEMKKTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-(1-{2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• 别名: N-(1-{2-[4-(4-chlorophenoxy)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0049057
• LogD (pH = 7.4): 3.0048928
• Log P: 3.004923
• 摩尔折射率: 142.719 cm^3
• 极化性: 50.180115 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.37
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8