N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(1H-pyrazol-4-yl)benzamide

• ChemBase编号: 467804
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)ccc2)c[nH]nc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c26-20(18-6-4-5-17(13-18)19-14-23-24-15-19)22-16-21(7-2-1-3-8-21)25-9-11-27-12-10-25/h4-6,13-15H,1-3,7-12,16H2,(H,22,26)(H,23,24)
• InChIKey: GGSMEZHRSBRRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.411414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78163815
• LogD (pH = 7.4): 2.2938647
• Log P: 2.5221548
• 摩尔折射率: 106.8541 cm^3
• 极化性: 41.9391 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.74
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5