3-[2-({1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 499555
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: [nH]1c(=O)[nH]nc1CCNC1CCN(c2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H24FN5O/c22-17-5-1-3-15(13-17)16-4-2-6-19(14-16)27-11-8-18(9-12-27)23-10-7-20-24-21(28)26-25-20/h1-6,13-14,18,23H,7-12H2,(H2,24,25,26,28)
• InChIKey: SVRPEENIMYQPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-({1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(2-{[1-(3'-fluoro-3-biphenylyl)-4-piperidinyl]amino}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.421399
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.24779385
• LogD (pH = 7.4): 1.0381792
• Log P: 1.9474393
• 摩尔折射率: 107.3015 cm^3
• 极化性: 41.77348 Å^3
• 极化表面积: 68.76 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: 3
• 质子供体: 3
• Log P: 2.8
• LOG S: -4.37
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 6