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

• ChemBase编号: 546059
• 分子式: C22H31ClFN5S
• 平均质量: 452.0314432
• 单一同位素质量: 451.19727292
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2c(F)cccc2Cl)CC1)C
• Canonical SMILES: Fc1cccc(c1CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1)Cl
• InChI: InChI=1S/C22H31ClFN5S/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: AKMIHWKRZMALGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33859646
• LogD (pH = 7.4): 2.9083202
• Log P: 4.1207027
• 摩尔折射率: 126.523 cm^3
• 极化性: 47.681744 Å^3
• 极化表面积: 37.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.03
• 极化表面积: 37.19 Å^2