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

• ChemBase编号: 343611
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H26N4O3S/c1-16(28)21-13-17(15-31-21)14-26-11-8-18(9-12-26)27-22(7-10-24-27)25-23(29)19-5-3-4-6-20(19)30-2/h3-7,10,13,15,18H,8-9,11-12,14H2,1-2H3,(H,25,29)
• InChIKey: SZEKNYXLJWEPFU-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-methoxybenzamide
• IUPAC传统名: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxybenzamide
• 别名: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.281442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9980926
• LogD (pH = 7.4): 2.4546726
• Log P: 2.6464186
• 摩尔折射率: 133.5678 cm^3
• 极化性: 46.044174 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.01
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6