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

• ChemBase编号: 608363
• 分子式: C27H28FN5S
• 平均质量: 473.6081232
• 单一同位素质量: 473.20494514
• SMILES: n1(c(nnc1SCc1cnccc1)C1CCN(Cc2c(F)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCc1cccnc1
• InChI: InChI=1S/C27H28FN5S/c28-25-11-5-4-10-24(25)19-32-15-12-23(13-16-32)26-30-31-27(34-20-22-9-6-14-29-17-22)33(26)18-21-7-2-1-3-8-21/h1-11,14,17,23H,12-13,15-16,18-20H2
• InChIKey: GOZQKAXDHFOBFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5715744
• LogD (pH = 7.4): 4.4010887
• Log P: 5.0348287
• 摩尔折射率: 138.4714 cm^3
• 极化性: 52.234253 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: 3.3
• LOG S: -6.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8