N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 819722
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2CN(CC3CCCCC3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C25H36N4O/c1-19-15-20(2)29(27-19)17-22-10-12-23(13-11-22)25(30)26-24-9-6-14-28(18-24)16-21-7-4-3-5-8-21/h10-13,15,21,24H,3-9,14,16-18H2,1-2H3,(H,26,30)
• InChIKey: XDKNOEJLIPFNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.1333885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84514725
• LogD (pH = 7.4): 2.3483722
• Log P: 4.129319
• 摩尔折射率: 134.2656 cm^3
• 极化性: 47.018642 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6