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

• ChemBase编号: 574304
• 分子式: C19H26F3N7O
• 平均质量: 425.4512496
• 单一同位素质量: 425.21509315
• SMILES: c1(n(nnn1)CCCC(=O)NC(C(F)(F)F)c1ncccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H26F3N7O/c1-14-7-11-28(12-8-14)13-16-25-26-27-29(16)10-4-6-17(30)24-18(19(20,21)22)15-5-2-3-9-23-15/h2-3,5,9,14,18H,4,6-8,10-13H2,1H3,(H,24,30)
• InChIKey: DMRNRZBZVWNVHF-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-trifluoro-1-(pyridin-2-yl)ethyl]butanamide
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]butanamide
• 别名: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 8.982804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23636745
• LogD (pH = 7.4): 1.5439099
• Log P: 1.6803759
• 摩尔折射率: 117.4817 cm^3
• 极化性: 39.366283 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.86
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8