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

• ChemBase编号: 474514
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O2S/c1-19(30)23-16-21(18-32-23)17-28-14-11-22(12-15-28)29-24(10-13-26-29)27-25(31)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10,13,16,18,22H,5,8-9,11-12,14-15,17H2,1H3,(H,27,31)
• InChIKey: FUTPDJYYEZVVJK-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)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.508465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0240223
• LogD (pH = 7.4): 3.481261
• Log P: 3.6733925
• 摩尔折射率: 140.358 cm^3
• 极化性: 49.056225 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.38
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9