8-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 777944
• 分子式: C27H28ClN5S
• 平均质量: 490.06272
• 单一同位素质量: 489.1753946
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c3ncccc3ccc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cccc2c1nccc2)SCc1cccc(c1)Cl
• InChI: InChI=1S/C27H28ClN5S/c1-2-14-33-26(30-31-27(33)34-19-20-6-3-10-24(28)17-20)22-11-15-32(16-12-22)18-23-8-4-7-21-9-5-13-29-25(21)23/h2-10,13,17,22H,1,11-12,14-16,18-19H2
• InChIKey: XCVSEOPSRVAGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinoline
• 别名: 8-[(4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7189705
• LogD (pH = 7.4): 4.3481584
• Log P: 5.8782754
• 摩尔折射率: 143.6881 cm^3
• 极化性: 55.914497 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -7.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8