3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 601168
• 分子式: C20H28N4O4S
• 平均质量: 420.52572
• 单一同位素质量: 420.1831264
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C20H28N4O4S/c1-14-20(15(2)23-22-14)29(26,27)24-11-9-16(10-12-24)7-8-19(25)21-17-5-4-6-18(13-17)28-3/h4-6,13,16H,7-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: XJTIPZTZAIWORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• 别名: 3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.984897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.644473
• LogD (pH = 7.4): 1.6445432
• Log P: 1.6446556
• 摩尔折射率: 113.7364 cm^3
• 极化性: 43.30579 Å^3
• 极化表面积: 104.39 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: 6
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.99
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5