4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(2,2,2-trifluoroethyl)butanamide

• ChemBase编号: 535050
• 分子式: C14H23F3N6O
• 平均质量: 348.3672296
• 单一同位素质量: 348.18854405
• SMILES: c1(n(nnn1)CCCC(=O)NCC(F)(F)F)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H23F3N6O/c1-11-4-7-22(8-5-11)9-12-19-20-21-23(12)6-2-3-13(24)18-10-14(15,16)17/h11H,2-10H2,1H3,(H,18,24)
• InChIKey: CFAYEYQJDVFYJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.607692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5557371
• LogD (pH = 7.4): 0.75230473
• Log P: 0.8801471
• 摩尔折射率: 95.8029 cm^3
• 极化性: 30.77603 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.85
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7