N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

• ChemBase编号: 856309
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H26N4O2S/c1-16-5-3-4-6-20(16)23(29)25-22-7-10-24-27(22)19-8-11-26(12-9-19)14-18-13-21(17(2)28)30-15-18/h3-7,10,13,15,19H,8-9,11-12,14H2,1-2H3,(H,25,29)
• InChIKey: UNSNOSHSSLHROC-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)-2-methylbenzamide
• IUPAC传统名: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• 别名: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.182365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.669109
• LogD (pH = 7.4): 3.1257377
• Log P: 3.3175113
• 摩尔折射率: 132.1458 cm^3
• 极化性: 45.276264 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: 2.39
• LOG S: -5.44
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6