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

• ChemBase编号: 771734
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• 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/C26H38N4O2/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/h11-12,15-16,20-21H,3-10,13-14,17-18H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: ABOIHPSOYKEEQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.572809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.167123
• LogD (pH = 7.4): 3.9194126
• Log P: 5.0379853
• 摩尔折射率: 131.3445 cm^3
• 极化性: 49.81934 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.52
• LOG S: -5.73
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7