3-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-phenylpropanamide

• ChemBase编号: 316289
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC(CCC(=O)Nc3ccccc3)CC2)ccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H32N4O/c1-20-17-21(2)30(28-20)25-10-6-7-23(18-25)19-29-15-13-22(14-16-29)11-12-26(31)27-24-8-4-3-5-9-24/h3-10,17-18,22H,11-16,19H2,1-2H3,(H,27,31)
• InChIKey: UNVWVXOVDFLPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-phenylpropanamide
• IUPAC传统名: 3-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-phenylpropanamide
• 别名: 3-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1632413
• LogD (pH = 7.4): 2.6239142
• Log P: 4.4719753
• 摩尔折射率: 128.5389 cm^3
• 极化性: 49.130302 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -6.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7