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

• ChemBase编号: 759880
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: n1nn(cn1)CCCC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCCn1cnnn1
• InChI: InChI=1S/C17H23FN6O/c18-16-7-2-1-5-14(16)11-23-9-3-6-15(12-23)20-17(25)8-4-10-24-13-19-21-22-24/h1-2,5,7,13,15H,3-4,6,8-12H2,(H,20,25)
• InChIKey: QOPVQCREMBZMTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.725632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6495435
• LogD (pH = 7.4): 0.88162977
• Log P: 1.1244866
• 摩尔折射率: 105.8518 cm^3
• 极化性: 35.111794 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7