4-(4-benzyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-1-[(5-methylfuran-2-yl)methyl]piperidine

• ChemBase编号: 669598
• 分子式: C27H29FN4OS
• 平均质量: 476.6087632
• 单一同位素质量: 476.20461079
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2oc(cc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C27H29FN4OS/c1-20-7-12-25(33-20)18-31-15-13-23(14-16-31)26-29-30-27(32(26)17-21-5-3-2-4-6-21)34-19-22-8-10-24(28)11-9-22/h2-12,23H,13-19H2,1H3
• InChIKey: LMXKNNOHIZOCMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-benzyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 4-(4-benzyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 4-{4-benzyl-5-[(4-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-[(5-methyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7784972
• LogD (pH = 7.4): 4.549291
• Log P: 5.512309
• 摩尔折射率: 138.1689 cm^3
• 极化性: 51.76203 Å^3
• 极化表面积: 47.09 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: 4.47
• LOG S: -7.5
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8