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

• ChemBase编号: 731031
• 分子式: C19H25F3N6O
• 平均质量: 410.4366096
• 单一同位素质量: 410.20419411
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H25F3N6O/c1-14-6-8-27(9-7-14)12-17-23-24-25-28(17)13-18(29)26(2)11-15-4-3-5-16(10-15)19(20,21)22/h3-5,10,14H,6-9,11-13H2,1-2H3
• InChIKey: BOHWMUOSFUWPCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.275954
• LogD (pH = 7.4): 2.184097
• Log P: 2.2253745
• 摩尔折射率: 116.3814 cm^3
• 极化性: 38.363506 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.15
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6