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

• ChemBase编号: 409060
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: n1(nccc1)c1ccc(CN2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)cc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H32N4O2/c1-20-17-24(32-2)11-12-25(20)28-26(31)13-8-21-5-3-15-29(18-21)19-22-6-9-23(10-7-22)30-16-4-14-27-30/h4,6-7,9-12,14,16-17,21H,3,5,8,13,15,18-19H2,1-2H3,(H,28,31)
• InChIKey: MWUZHOTUUCSPPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.325151
• LogD (pH = 7.4): 2.8673673
• Log P: 4.5747476
• 摩尔折射率: 130.2251 cm^3
• 极化性: 49.864037 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7