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

• ChemBase编号: 730660
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1CCOCC1)Cc1ccc(F)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)C1CCOCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c1-25-10-6-16(7-11-25)14-20-23-21(18-8-12-27-13-9-18)26(24-20)15-17-2-4-19(22)5-3-17/h2-5,16,18H,6-15H2,1H3
• InChIKey: XKVKAYCWONHZEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.033626243
• LogD (pH = 7.4): 1.6509405
• Log P: 3.185917
• 摩尔折射率: 117.0817 cm^3
• 极化性: 39.967632 Å^3
• 极化表面积: 43.18 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: 2.5
• LOG S: -3.04
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5