(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-ol

• ChemBase编号: 705230
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: n1nn(cn1)CCCN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CCCn2cnnn2)CC[C@@]1(O)C1CCOCC1
• InChI: InChI=1S/C15H27N5O2/c1-13-11-19(6-2-7-20-12-16-17-18-20)8-5-15(13,21)14-3-9-22-10-4-14/h12-14,21H,2-11H2,1H3/t13-,15+/m1/s1
• InChIKey: DIYATHNSCIMPCT-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-[3-(1H-tetrazol-1-yl)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7516696
• LogD (pH = 7.4): -2.3243752
• Log P: -0.4257453
• 摩尔折射率: 97.7429 cm^3
• 极化性: 32.509743 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -1.87
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5