4-[1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 349494
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1C)c1ccccc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H26N4OS/c1-15-18(16-5-3-2-4-6-16)21-22-19(15)20(25)24-9-7-17(8-10-24)23-11-13-26-14-12-23/h2-6,17H,7-14H2,1H3,(H,21,22)
• InChIKey: UIIFLEBNFPLHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(4-methyl-5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-{1-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• Acid pKa: 10.720662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5446469
• LogD (pH = 7.4): 1.1797333
• Log P: 2.4298854
• 摩尔折射率: 109.1113 cm^3
• 极化性: 42.406116 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3