N-[2-(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide

• ChemBase编号: 398919
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C26H38N4O/c1-20(31)27-15-12-21-13-16-30(17-14-21)19-25-18-29(2)28-26(25)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h8-11,18,21-22H,3-7,12-17,19H2,1-2H3,(H,27,31)
• InChIKey: ISKJDIZNMKOUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide
• 别名: N-[2-(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.008865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0770304
• LogD (pH = 7.4): 2.5923905
• Log P: 4.347808
• 摩尔折射率: 138.7815 cm^3
• 极化性: 50.547863 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: 4.45
• LOG S: -5.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7