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

• ChemBase编号: 760948
• 分子式: C27H34FN5OS
• 平均质量: 495.6551632
• 单一同位素质量: 495.24680995
• SMILES: n1(c(nnc1SCCN1CCCC1)C1CCN(Cc2c(F)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCN2CCCC2)nnc1C1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C27H34FN5OS/c1-34-24-9-6-8-23(19-24)33-26(29-30-27(33)35-18-17-31-13-4-5-14-31)21-11-15-32(16-12-21)20-22-7-2-3-10-25(22)28/h2-3,6-10,19,21H,4-5,11-18,20H2,1H3
• InChIKey: JZNIFABMTDXFLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 54.98016 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8224173
• LogD (pH = 7.4): 2.6781316
• Log P: 4.5723767
• 摩尔折射率: 153.6773 cm^3

Provided by Chembridge

• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.34