2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 752916
• 分子式: C18H23F3N6O2
• 平均质量: 412.4094296
• 单一同位素质量: 412.18345867
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H23F3N6O2/c1-13-5-7-26(8-6-13)11-16-23-24-25-27(16)12-17(28)22-10-14-3-2-4-15(9-14)29-18(19,20)21/h2-4,9,13H,5-8,10-12H2,1H3,(H,22,28)
• InChIKey: PFRBLXVLMJBWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Log P: 2.5549617
• 摩尔折射率: 108.5813 cm^3
• 极化性: 37.30818 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.340779
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6055351
• LogD (pH = 7.4): 2.513683

Provided by Chembridge

• Log P: 2.98
• LOG S: -3.65
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1