1-[(2,6-difluorophenyl)methyl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 435583
• 分子式: C22H31F2N5S
• 平均质量: 435.5768464
• 单一同位素质量: 435.22682346
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2c(F)cccc2F)CC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H31F2N5S/c1-27-21(25-26-22(27)30-15-14-28-10-3-2-4-11-28)17-8-12-29(13-9-17)16-18-19(23)6-5-7-20(18)24/h5-7,17H,2-4,8-16H2,1H3
• InChIKey: IFXOICTYFSWWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(2,6-difluorobenzyl)-4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.769453
• LogD (pH = 7.4): 2.458655
• Log P: 3.6593602
• 摩尔折射率: 121.9346 cm^3
• 极化性: 45.47365 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.79
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7