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

• ChemBase编号: 372457
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C24H33N5O2/c1-18-8-9-21(14-19(18)2)15-27-12-13-28(17-23(27)30)24(31)22-16-29(26-25-22)11-10-20-6-4-3-5-7-20/h8-9,14,16,20H,3-7,10-13,15,17H2,1-2H3
• InChIKey: OADJYLSNXCFFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-{[1-(2-cyclohexylethyl)-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): 3.8831546
• LogD (pH = 7.4): 3.8831549
• Log P: 3.8831549
• 摩尔折射率: 132.6674 cm^3
• 极化性: 45.841785 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.85
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6