N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 848521
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1(nnnc1)c1ccc(C(=O)N[C@@H]2[C@@H](N3CCCCC3)COC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C17H22N6O2/c24-17(13-4-6-14(7-5-13)23-12-18-20-21-23)19-15-10-25-11-16(15)22-8-2-1-3-9-22/h4-7,12,15-16H,1-3,8-11H2,(H,19,24)/t15-,16-/m0/s1
• InChIKey: QOJFDZWQKCEEEE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.247317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3771632
• LogD (pH = 7.4): 0.34243298
• Log P: 0.85503083
• 摩尔折射率: 95.544 cm^3
• 极化性: 35.845947 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4