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

• ChemBase编号: 478221
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C22H29N5O2/c1-17-6-5-9-19(12-17)13-25-10-11-26(16-21(25)28)22(29)20-15-27(24-23-20)14-18-7-3-2-4-8-18/h5-6,9,12,15,18H,2-4,7-8,10-11,13-14,16H2,1H3
• InChIKey: ZJNVYPQEFYEKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-(3-methylbenzyl)-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): 3.0031183
• LogD (pH = 7.4): 3.0031185
• Log P: 3.0031185
• 摩尔折射率: 122.9482 cm^3
• 极化性: 42.241505 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.7
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5