1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 661949
• 分子式: C19H24FN7O
• 平均质量: 385.4385632
• 单一同位素质量: 385.20263664
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(c(cc2)F)OC)CC1)C)Cn1ncnc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C19H24FN7O/c1-25-18(11-27-13-21-12-22-27)23-24-19(25)15-5-7-26(8-6-15)10-14-3-4-16(20)17(9-14)28-2/h3-4,9,12-13,15H,5-8,10-11H2,1-2H3
• InChIKey: SKCWZUYNUMSJRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-fluoro-3-methoxybenzyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3441805
• LogD (pH = 7.4): 0.39671385
• Log P: 0.97617453
• 摩尔折射率: 117.602 cm^3
• 极化性: 38.896824 Å^3
• 极化表面积: 73.89 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: 6
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.56
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 6