N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1-phenylcyclohexane-1-carboxamide

• ChemBase编号: 638896
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: c1(nnn(c1)CCCNC(=O)C1(c2ccccc2)CCCCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C24H34N6O2/c1-28-15-17-29(18-16-28)22(31)21-19-30(27-26-21)14-8-13-25-23(32)24(11-6-3-7-12-24)20-9-4-2-5-10-20/h2,4-5,9-10,19H,3,6-8,11-18H2,1H3,(H,25,32)
• InChIKey: ZFBQSMWHQNMTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-{3-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]propyl}-1-phenylcyclohexane-1-carboxamide
• 别名: N-(3-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}propyl)-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.257906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2856572
• LogD (pH = 7.4): 2.3695636
• Log P: 2.4363353
• 摩尔折射率: 135.9255 cm^3
• 极化性: 47.60218 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.36
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7