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

• ChemBase编号: 624191
• 分子式: C28H30ClN5OS
• 平均质量: 520.0887
• 单一同位素质量: 519.18595929
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2nc3c(OC)cccc3cc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc2c(n1)c(OC)ccc2)SCc1cccc(c1)Cl
• InChI: InChI=1S/C28H30ClN5OS/c1-3-14-34-27(31-32-28(34)36-19-20-6-4-8-23(29)17-20)22-12-15-33(16-13-22)18-24-11-10-21-7-5-9-25(35-2)26(21)30-24/h3-11,17,22H,1,12-16,18-19H2,2H3
• InChIKey: OQXULOCZZBWZFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7827988
• LogD (pH = 7.4): 5.431647
• Log P: 5.802076
• 摩尔折射率: 149.6291 cm^3
• 极化性: 58.42049 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.75
• LOG S: -7.5
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8