N-[1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide

• ChemBase编号: 439378
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)COC)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C25H32N4O3/c1-31-19-23-11-10-22(32-23)18-28-16-13-21(14-17-28)29-24(12-15-26-29)27-25(30)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-12,15,21H,5,8-9,13-14,16-19H2,1H3,(H,27,30)
• InChIKey: INEXSTLAVJTVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide
• IUPAC传统名: N-[2-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-4-phenylbutanamide
• 别名: N-[1-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.52589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6200178
• LogD (pH = 7.4): 2.3807008
• Log P: 3.0588882
• 摩尔折射率: 136.9008 cm^3
• 极化性: 47.888763 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.04
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 9