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

• ChemBase编号: 648109
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)COc2cc(F)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)COc1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN5O2/c1-23(2)12-17-21-22-19(24(17)3)14-6-5-9-25(11-14)18(26)13-27-16-8-4-7-15(20)10-16/h4,7-8,10,14H,5-6,9,11-13H2,1-3H3
• InChIKey: NNTBLKVWWWDDOR-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-fluorophenoxy)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-fluorophenoxy)ethanone
• 别名: 1-(5-{1-[(3-fluorophenoxy)acetyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 16.580029
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2529922
• LogD (pH = 7.4): 0.73347425
• Log P: 0.7846613
• 摩尔折射率: 102.4581 cm^3
• 极化性: 38.415836 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6