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

• ChemBase编号: 657379
• 分子式: C27H27F2N5S
• 平均质量: 491.5985864
• 单一同位素质量: 491.19552333
• SMILES: n1(c(nnc1SCc1cnccc1)C1CCN(Cc2c(cc(cc2)F)F)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCc1cccnc1
• InChI: InChI=1S/C27H27F2N5S/c28-24-9-8-23(25(29)15-24)18-33-13-10-22(11-14-33)26-31-32-27(35-19-21-7-4-12-30-16-21)34(26)17-20-5-2-1-3-6-20/h1-9,12,15-16,22H,10-11,13-14,17-19H2
• InChIKey: YXBRRTLTTULMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-benzyl-5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}pyridine
• IUPAC传统名: 3-{[(4-benzyl-5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)sulfanyl]methyl}pyridine
• 别名: 3-[({4-benzyl-5-[1-(2,4-difluorobenzyl)-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): 3.2786307
• LogD (pH = 7.4): 4.9121184
• Log P: 5.177531
• 摩尔折射率: 138.6878 cm^3
• 极化性: 51.891106 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: 3.44
• LOG S: -6.67
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8