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

• ChemBase编号: 410216
• 分子式: C18H23FN8
• 平均质量: 370.4272232
• 单一同位素质量: 370.202971
• SMILES: c1(nc(nn1Cc1ccc(F)cc1)CC1CCN(CC1)C)Cn1nnnc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1cnnn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN8/c1-25-8-6-14(7-9-25)10-17-21-18(12-26-13-20-23-24-26)27(22-17)11-15-2-4-16(19)5-3-15/h2-5,13-14H,6-12H2,1H3
• InChIKey: MJMKYXHLBVBIFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3369353
• LogD (pH = 7.4): 0.3490647
• Log P: 1.8795797
• 摩尔折射率: 125.3065 cm^3
• 极化性: 37.347206 Å^3
• 极化表面积: 77.55 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: 1.73
• LOG S: -2.37
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6