6-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoxaline

• ChemBase编号: 637303
• 分子式: C26H34N6S
• 平均质量: 462.65336
• 单一同位素质量: 462.25656612
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2cc3nccnc3cc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCC2CCCCC2)nnc1C1CCN(CC1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C26H34N6S/c1-2-14-32-25(29-30-26(32)33-19-20-6-4-3-5-7-20)22-10-15-31(16-11-22)18-21-8-9-23-24(17-21)28-13-12-27-23/h2,8-9,12-13,17,20,22H,1,3-7,10-11,14-16,18-19H2
• InChIKey: KXFAYKCPNLXPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoxaline
• IUPAC传统名: 6-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoxaline
• 别名: 6-[(4-{4-allyl-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9445965
• LogD (pH = 7.4): 3.693365
• Log P: 4.8322186
• 摩尔折射率: 137.4868 cm^3
• 极化性: 53.896088 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.08
• LOG S: -6.59
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8