4-methoxy-N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 327037
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H28N4O2S/c1-15(14-27-3)23-12-9-17(10-13-23)24-19(8-11-21-24)22-20(25)16-4-6-18(26-2)7-5-16/h4-8,11,15,17H,9-10,12-14H2,1-3H3,(H,22,25)
• InChIKey: DMTYRECJOFDUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 4-methoxy-N-(2-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 4-methoxy-N-(1-{1-[1-methyl-2-(methylthio)ethyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.814457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61784506
• LogD (pH = 7.4): 0.88734365
• Log P: 2.6603608
• 摩尔折射率: 123.2072 cm^3
• 极化性: 42.615124 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.53
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5