(3R,4R)-4-ethyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine-3,4-diol

• ChemBase编号: 465614
• 分子式: C12H23N5O2
• 平均质量: 269.34332
• 单一同位素质量: 269.185175
• SMILES: n1nn(c(n1)C)CCCN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)CCCn1nnnc1C
• InChI: InChI=1S/C12H23N5O2/c1-3-12(19)5-8-16(9-11(12)18)6-4-7-17-10(2)13-14-15-17/h11,18-19H,3-9H2,1-2H3/t11-,12-/m1/s1
• InChIKey: OHJUKPMPVYJFOO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.393692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.959424
• LogD (pH = 7.4): -2.2254658
• Log P: -1.0147554
• 摩尔折射率: 84.8434 cm^3
• 极化性: 27.58248 Å^3
• 极化表面积: 87.3 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: 2
• Log P: -0.59
• LOG S: -0.96
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5