4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 379365
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C22H29N5O2/c1-16-8-9-18(12-17(16)2)13-25-10-11-26(15-21(25)28)22(29)20-14-27(24-23-20)19-6-4-3-5-7-19/h8-9,12,14,19H,3-7,10-11,13,15H2,1-2H3
• InChIKey: FHHPCSLGNFRAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-1-(3,4-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402061
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2015269
• LogD (pH = 7.4): 3.201527
• Log P: 3.201527
• 摩尔折射率: 123.2586 cm^3
• 极化性: 42.165287 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.22
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4