N-(4-methoxy-2-methylphenyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 737428
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-19-15-23(32-2)11-12-24(19)28-25(31)13-10-20-7-6-14-30(17-20)18-22-16-27-29-26(22)21-8-4-3-5-9-21/h3-5,8-9,11-12,15-16,20H,6-7,10,13-14,17-18H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: LOAANVXDJJHHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.35915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6375418
• LogD (pH = 7.4): 3.242093
• Log P: 4.826189
• 摩尔折射率: 130.315 cm^3
• 极化性: 50.55815 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.15
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7