4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 561574
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: C[C@@H](n1c(n[nH]c1=O)C1CCN(CC1)C)c1ccc(cc1)F
• InChI: InChI=1S/C16H21FN4O/c1-11(12-3-5-14(17)6-4-12)21-15(18-19-16(21)22)13-7-9-20(2)10-8-13/h3-6,11,13H,7-10H2,1-2H3,(H,19,22)/t11-/m1/s1
• InChIKey: LJWQBPFOXQMHSN-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-[(1R)-1-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.511283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64020294
• LogD (pH = 7.4): 1.0413389
• Log P: 2.2906814
• 摩尔折射率: 83.0364 cm^3
• 极化性: 31.557377 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.34
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3