N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 485874
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H24N4O2S/c1-16(27)20-13-17(15-29-20)14-25-11-8-19(9-12-25)26-21(7-10-23-26)24-22(28)18-5-3-2-4-6-18/h2-7,10,13,15,19H,8-9,11-12,14H2,1H3,(H,24,28)
• InChIKey: GTGVLFMEVWFCLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1556804
• LogD (pH = 7.4): 2.6123135
• Log P: 2.8040898
• 摩尔折射率: 127.1046 cm^3
• 极化性: 43.512455 Å^3
• 极化表面积: 67.23 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: 2.23
• LOG S: -5.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6