3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 401323
• 分子式: C21H30N4O4S
• 平均质量: 434.5523
• 单一同位素质量: 434.19877646
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C21H30N4O4S/c1-14-12-18(29-4)8-9-19(14)22-20(26)10-7-17-6-5-11-25(13-17)30(27,28)21-15(2)23-24-16(21)3/h8-9,12,17H,5-7,10-11,13H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: QVBUNWXZMIVTAW-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-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.985143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2358482
• LogD (pH = 7.4): 2.2359183
• Log P: 2.2360308
• 摩尔折射率: 118.7006 cm^3
• 极化性: 45.06503 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: 2.48
• LOG S: -5.14
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5