4-({1-[(4-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 588700
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)Cc1ccc(F)cc1)c1[nH]ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1ccc[nH]1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5/c1-25-11-8-15(9-12-25)13-19-23-20(18-3-2-10-22-18)26(24-19)14-16-4-6-17(21)7-5-16/h2-7,10,15,22H,8-9,11-14H2,1H3
• InChIKey: JXTIMPRJYPMEQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40995455
• LogD (pH = 7.4): 2.0969512
• Log P: 3.6245332
• 摩尔折射率: 123.6282 cm^3
• 极化性: 38.835613 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.07
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5