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

• ChemBase编号: 374596
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H27N5O2/c30-23-17-27(13-14-29(23)20-10-2-1-3-11-20)24(31)22-16-28(26-25-22)15-19-9-6-8-18-7-4-5-12-21(18)19/h4-9,12,16,20H,1-3,10-11,13-15,17H2
• InChIKey: NTNHSVCNWMXVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazin-2-one
• 别名: 1-cyclohexyl-4-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.415527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.164161
• LogD (pH = 7.4): 3.164161
• Log P: 3.164161
• 摩尔折射率: 129.6264 cm^3
• 极化性: 46.121605 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: 3.95
• LOG S: -3.95
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4