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

• ChemBase编号: 756427
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C22H26N4O2S/c1-16-3-8-20(29-16)15-25-13-10-18(11-14-25)26-21(9-12-23-26)24-22(27)17-4-6-19(28-2)7-5-17/h3-9,12,18H,10-11,13-15H2,1-2H3,(H,24,27)
• InChIKey: FXSNYZUZFRCDDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.814451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6289353
• LogD (pH = 7.4): 2.293755
• Log P: 3.7346318
• 摩尔折射率: 128.2213 cm^3
• 极化性: 44.038914 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.34
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5