1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 771346
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cc2cc(F)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN5O/c1-23(2)13-17-21-22-19(24(17)3)15-7-5-9-25(12-15)18(26)11-14-6-4-8-16(20)10-14/h4,6,8,10,15H,5,7,9,11-13H2,1-3H3
• InChIKey: KNMTWQFJXIVFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-fluorophenyl)ethanone
• 别名: 1-(5-{1-[(3-fluorophenyl)acetyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.064444
• LogD (pH = 7.4): 1.0509105
• Log P: 1.1020975
• 摩尔折射率: 101.2179 cm^3
• 极化性: 37.708584 Å^3
• 极化表面积: 54.26 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: 1.44
• LOG S: -3.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5