1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 591292
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(CC1)(CN1CCCCC1)O
• Canonical SMILES: OC1(CCN(C1)c1nnnn1c1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C17H24N6O/c24-17(13-21-10-5-2-6-11-21)9-12-22(14-17)16-18-19-20-23(16)15-7-3-1-4-8-15/h1,3-4,7-8,24H,2,5-6,9-14H2
• InChIKey: AZDNXCQPVWFEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(1-phenyl-1,2,3,4-tetrazol-5-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(1-phenyl-1H-tetrazol-5-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.982058
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3759216
• LogD (pH = 7.4): 0.18865287
• Log P: 1.8538432
• 摩尔折射率: 95.8044 cm^3
• 极化性: 35.89485 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.83
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4