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

• ChemBase编号: 598980
• 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)CCC1OCCC1)c1cc(F)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCC1CCCO1)c1cccc(c1)F
• InChI: InChI=1S/C21H29FN4O/c1-25-11-9-16(10-12-25)14-20-23-21(8-7-19-6-3-13-27-19)26(24-20)18-5-2-4-17(22)15-18/h2,4-5,15-16,19H,3,6-14H2,1H3
• InChIKey: RKZABWBAZLVNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-fluorophenyl)-5-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-(3-fluorophenyl)-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-({1-(3-fluorophenyl)-5-[2-(tetrahydrofuran-2-yl)ethyl]-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): 0.26101628
• LogD (pH = 7.4): 1.9465096
• Log P: 3.4786937
• 摩尔折射率: 106.2957 cm^3
• 极化性: 40.71719 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.56
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6