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

• ChemBase编号: 679927
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(F)cncc2)CCC1)c1ccccc1
• Canonical SMILES: Fc1cnccc1CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H22FN5O/c1-24-20(27)26(17-7-3-2-4-8-17)19(23-24)16-6-5-11-25(14-16)13-15-9-10-22-12-18(15)21/h2-4,7-10,12,16H,5-6,11,13-14H2,1H3
• InChIKey: ORRMIKKMCCEFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-fluoropyridin-4-yl)methyl]piperidin-3-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(3-fluoropyridin-4-yl)methyl]piperidin-3-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(3-fluoropyridin-4-yl)methyl]piperidin-3-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5274274
• LogD (pH = 7.4): 2.7419815
• Log P: 2.8374882
• 摩尔折射率: 100.981 cm^3
• 极化性: 38.385754 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.23
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4