1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(2-fluorophenoxy)piperidine

• ChemBase编号: 834053
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCC(Oc2c(F)cccc2)CC1)C
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C20H24FN5O/c1-15-11-17(16(2)26(15)25-13-22-23-14-25)12-24-9-7-18(8-10-24)27-20-6-4-3-5-19(20)21/h3-6,11,13-14,18H,7-10,12H2,1-2H3
• InChIKey: DOSVHMXPSKQHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(2-fluorophenoxy)piperidine
• IUPAC传统名: 1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-4-(2-fluorophenoxy)piperidine
• 别名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(2-fluorophenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4454924
• LogD (pH = 7.4): 0.3286419
• Log P: 1.1854789
• 摩尔折射率: 108.3099 cm^3
• 极化性: 38.85415 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.88
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5