1-[(4-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)methyl]-4-methylpiperazine

• ChemBase编号: 857208
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(ncn1)c1ccc(CN2CCN(CC2)C)cc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1ncnc1c1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C22H27N5O/c1-25-10-12-26(13-11-25)15-18-6-8-20(9-7-18)22-23-17-24-27(22)16-19-4-3-5-21(14-19)28-2/h3-9,14,17H,10-13,15-16H2,1-2H3
• InChIKey: QQZFBXADBBBOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(4-{2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}phenyl)methyl]-4-methylpiperazine
• 别名: 1-{4-[1-(3-methoxybenzyl)-1H-1,2,4-triazol-5-yl]benzyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22115749
• LogD (pH = 7.4): 1.9740204
• Log P: 3.0946746
• 摩尔折射率: 134.9057 cm^3
• 极化性: 43.784492 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.63
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6