N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 382911
• 分子式: C16H21FN6O
• 平均质量: 332.3759432
• 单一同位素质量: 332.17608754
• SMILES: n1nn(cn1)CC(=O)NCC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cn1cnnn1)NCC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C16H21FN6O/c17-15-6-2-1-5-14(15)10-22-7-3-4-13(9-22)8-18-16(24)11-23-12-19-20-21-23/h1-2,5-6,12-13H,3-4,7-11H2,(H,18,24)
• InChIKey: KHEPOZZQXUUZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.4665365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8774588
• LogD (pH = 7.4): -0.108056515
• Log P: 0.64356714
• 摩尔折射率: 101.3374 cm^3
• 极化性: 33.2804 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.59
• LOG S: -2.13
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6